Crystallography Open Database

Information card for entry 7233139

Preview

Coordinates	7233139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H31 B10 N3
Calculated formula	C12 H31 B10 N3
SMILES	[N]12(CCC(CC1)(CC2)CCCCC)[B]123[BH]456[BH]789[B]%10%11([BH]%1247[BH]47%10[BH]%108%11[BH]27([BH]15%124)[BH]369%10)[N]#N
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	11.1832 ± 0.0007 Å
b	11.4422 ± 0.0007 Å
c	16.2022 ± 0.001 Å
α	90°
β	109.272 ± 0.001°
γ	90°
Cell volume	1957.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0878
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for all reflections	0.1444
Weighted residual factors for significantly intense reflections	0.1296
Goodness-of-fit parameter for all reflections	1.054
Goodness-of-fit parameter for significantly intense reflections	1.128
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
217056 (current)	2019-07-16	cif/ Adding structures of 7233139 via cif-deposit CGI script.	7233139.cif