Crystallography Open Database

Information card for entry 7233140

Preview

Coordinates	7233140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H28 B10 N2 S
Calculated formula	C10 H28 B10 N2 S
SMILES	[S]1([B]234[BH]567[BH]89%10[BH]%1125[BH]258[BH]83%11[BH]3%112[BH]468[BH]793[B]%105%11[N]#N)CCC(CC1)CCCCC
Title of publication	[closo-B10H10]2- as a structural element for quadrupolar liquid crystals: a new class of liquid crystalline NLO chromophores
Authors of publication	Aleksandra Jankowiak; Andrzej Balinski; James E. Harvey; Kristein Mason; Adam Januszko; Piotr Kaszynski; Victor G. Young, Jr; Andre Persoons
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	1144 - 1159
a	10.7989 ± 0.0002 Å
b	21.0221 ± 0.0004 Å
c	17.132 ± 0.0004 Å
α	90 ± 0.001°
β	99.468 ± 0.001°
γ	90 ± 0.001°
Cell volume	3836.25 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.058
Weighted residual factors for all reflections	0.118
Weighted residual factors for significantly intense reflections	0.104
Goodness-of-fit parameter for all reflections	1.059
Goodness-of-fit parameter for significantly intense reflections	1.165
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
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7233140.cif
217057	2019-07-16	cif/ Adding structures of 7233140 via cif-deposit CGI script.	7233140.cif