Crystallography Open Database

Information card for entry 7712616

Preview

Coordinates	7712616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 B10 N2
Calculated formula	C16 H18 B10 N2
SMILES	N#Cc1c([C]2345[C]678(c9c(C#N)cccc9)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]567[BH]78%10[BH]892[BH]2%113[BH]%1245[BH]6782)cccc1
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	8.1494 ± 0.0006 Å
b	10.096 ± 0.0008 Å
c	12.6685 ± 0.0009 Å
α	104.041 ± 0.002°
β	91.846 ± 0.002°
γ	108.764 ± 0.003°
Cell volume	950.51 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
281879 (current)	2023-03-15	cif/ Adding structures of 7712614, 7712615, 7712616, 7712617, 7712618 via cif-deposit CGI script.	7712616.cif