Crystallography Open Database

Information card for entry 7712617

Preview

Coordinates	7712617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 B10 N2
Calculated formula	C16 H18 B10 N2
SMILES	N#Cc1ccc(cc1)[C]1234[C]567(c8ccc(cc8)C#N)[BH]891[BH]1%105[BH]5%116[BH]6%121[BH]19%10[BH]928[BH]283[BH]475[BH]%1162[BH]%12198
Title of publication	Conductance of <i>o</i>-carborane-based wires with different substitution patterns.
Authors of publication	Xu, Shi-Nuo; Zheng, Yan; Ye, Jing-Yao; Chen, Zhong-Yang; Yan, Jian-Feng; Geng, Yan-Hou; Hong, Wenjing; Yuan, Yao-Feng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	14.0009 ± 0.0003 Å
b	12.7944 ± 0.0002 Å
c	10.7411 ± 0.0002 Å
α	90°
β	97.2876 ± 0.0017°
γ	90°
Cell volume	1908.54 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0462
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281879 (current)	2023-03-15	cif/ Adding structures of 7712614, 7712615, 7712616, 7712617, 7712618 via cif-deposit CGI script.	7712617.cif