Crystallography Open Database

Information card for entry 1564728

Preview

Coordinates	1564728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H55 B10 N O2 P2 S
Calculated formula	C57 H55 B10 N O2 P2 S
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.S(CN1C(=O)c2c(cccc2)C1=O)[B]1234[BH]567[BH]891[BH]1%105[BH]5%11%12[BH]%1361[BH]27[BH]35%13[BH]48%11[BH]9%10%12.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	The method for synthesis of 2-sulfonium closo-decaborate anions derivatives with exo-polyhedral aminogroups
Authors of publication	Kubasov, A.S.; Turishev, E.S.; Golubev, A.V.; Bykov, A.Yu.; Zhizhin, K.Yu.; Kuznetsov, N.T.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	507
Pages of publication	119589
a	20.087 ± 0.006 Å
b	14.334 ± 0.004 Å
c	18.695 ± 0.005 Å
α	90°
β	95.879 ± 0.013°
γ	90°
Cell volume	5354 ± 3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269321 (current)	2021-09-27	cif/ Adding structures of 1564728 via cif-deposit CGI script.	1564728.cif