Crystallography Open Database

Information card for entry 1564727

Preview

Coordinates	1564727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 B10 Cl9 N0.5 O0.5 S
Calculated formula	C38 H56 B10 Cl9 N3 O4 S
SMILES	Cl[B]123[B]456([S](CCCN7C(=O)c8ccccc8C7=O)CCCN7C(=O)c8ccccc8C7=O)[B]781(Cl)[B]192(Cl)[B]234(Cl)[B]349(Cl)[B]981(Cl)[B]157(Cl)[B]623(Cl)[B]491Cl.[N+](CCCC)(CCCC)(CCCC)CCCC
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	12.3454 ± 0.0005 Å
b	12.4756 ± 0.0005 Å
c	22.0778 ± 0.0009 Å
α	80.395 ± 0.002°
β	89.953 ± 0.002°
γ	60.944 ± 0.001°
Cell volume	2918 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0958
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1825
Weighted residual factors for all reflections included in the refinement	0.2068
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
269320 (current)	2021-09-27	cif/ Adding structures of 1564727 via cif-deposit CGI script.	1564727.cif