Crystallography Open Database

Information card for entry 1551093

Preview

Coordinates	1551093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H77 Br Cu3 F9 N15 O12
Calculated formula	C105 H77 Br Cu3 F9 N15 O12
SMILES	c12ccc(cc1)C[N]1=Cc3cccc4C=[N]5Cc6ccc(cc6)OCc6cc7c8cc9COc%10ccc(cc%10)C[N]%10=Cc%11cccc%12C=[N]%13[Cu]%14%10([n]%11%12)(OC(=O)C(F)(F)F)[n]%10c(cc(COc%11ccc(C[N]%12=Cc%15cccc%16C=[N](Cc%17ccc(cc%17)OCc%17cc[n]%18c(c%19cc(COc%20ccc(C%13)cc%20)cc[n]%19[Cu]15%18([n]34)OC(=O)C(F)(F)F)c%17)[Cu]%12([n]7cc6)([n]8cc9)([n]%15%16)OC(=O)C(F)(F)F)cc%11)cc%10)c1cc(cc[n]%141)CO2.[Br-]
Title of publication	Potent and selective in vitro and in vivo antiproliferative effects of metal–organic trefoil knots
Authors of publication	Benyettou, Farah; Prakasam, Thirumurugan; Ramdas Nair, Anjana; Witzel, Ini-Isabee; Alhashimi, Marwa; Skorjanc, Tina; Olsen, John-Carl; Sadler, Kirsten C.; Trabolsi, Ali
Journal of publication	Chemical Science
Year of publication	2019
a	15.8225 ± 0.0007 Å
b	19.4848 ± 0.0009 Å
c	21.1157 ± 0.001 Å
α	70.092 ± 0.003°
β	81.078 ± 0.003°
γ	72.501 ± 0.002°
Cell volume	5827.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.1101
Weighted residual factors for significantly intense reflections	0.3088
Weighted residual factors for all reflections included in the refinement	0.3225
Goodness-of-fit parameter for all reflections included in the refinement	1.364
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277994 (current)	2022-09-20	cif/1: Fixing Z values and formulae --Esta linea y las que estan cidebajo seran ignoradas-- M 1/50/17/1501756.cif M 1/55/00/1550096.cif M 1/55/00/1550097.cif M 1/55/10/1551036.cif M 1/55/10/1551093.cif M 1/55/11/1551166.cif M 1/55/12/1551258.cif M 1/55/14/1551470.cif M 1/55/17/1551763.cif M 1/55/18/1551829.cif M 1/55/18/1551858.cif M 1/55/26/1552627.cif M 1/55/29/1552921.cif M 1/55/29/1552935.cif M 1/55/34/1553467.cif M 1/55/36/1553602.cif M 1/55/40/1554076.cif M 1/55/45/1554520.cif M 1/55/46/1554608.cif M 1/55/46/1554630.cif M 1/55/50/1555098.cif M 1/55/55/1555541.cif M 1/55/56/1555698.cif M 1/55/57/1555759.cif M 1/55/62/1556260.cif M 1/55/70/1557018.cif M 1/55/70/1557019.cif M 1/55/78/1557811.cif M 1/55/84/1558435.cif M 1/55/85/1558584.cif M 1/55/86/1558679.cif M 1/55/90/1559044.cif M 1/55/93/1559358.cif M 1/55/94/1559474.cif M 1/55/94/1559475.cif M 1/55/98/1559884.cif M 1/55/99/1559911.cif M 1/56/01/1560138.cif M 1/56/15/1561557.cif M 1/56/22/1562206.cif M 1/56/22/1562220.cif M 1/56/27/1562701.cif M 1/56/31/1563166.cif M 1/56/33/1563318.cif M 1/56/39/1563980.cif M 1/56/40/1564076.cif M 1/56/42/1564245.cif M 1/56/45/1564581.cif M 1/56/46/1564685.cif M 1/56/47/1564708.cif M 1/56/49/1564974.cif M 1/56/50/1565031.cif M 1/56/51/1565186.cif M 1/56/55/1565579.cif M 1/56/56/1565610.cif M 1/56/60/1566073.cif M 1/56/60/1566076.cif M 1/56/63/1566370.cif	1551093.cif
215427	2019-05-23	cif/ Adding structures of 1551093 via cif-deposit CGI script.	1551093.cif