Crystallography Open Database

Information card for entry 7220746

7220745 << 7220746 >> 7220747

Preview

Coordinates	7220746.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	octadehydrotribenzo[14]annulene
Formula	C30 H16 O4
Calculated formula	C30 H16 O4
SMILES	O=C(OC)c1ccc2C#CC#Cc3c(C#Cc4c(C#Cc2c1)cccc4)cc(cc3)C(=O)OC
Title of publication	Gelation or crystallization? Subtle balance of structural factors for assembly of DBA derivatives with methyl esters
Authors of publication	Hisaki, Ichiro; Kometani, Eriko; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	42
Pages of publication	8079
a	21.2337 ± 0.0004 Å
b	7.9464 ± 0.00014 Å
c	25.6281 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4324.27 ± 0.14 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1475
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.2489
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171096 (current)	2015-12-09	cif/ Updating files of 7220745, 7220746 Original log message: Adding full bibliography for 7220745--7220746.cif.	7220746.cif
139059	2015-06-11	cif/ Adding structures of 7220745, 7220746 via cif-deposit CGI script.	7220746.cif