Crystallography Open Database

Information card for entry 4130206

Preview

Coordinates	4130206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 B10 Ir P S2
Calculated formula	C30 H40 B10 Ir P S2
SMILES	[BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%178%11[B]8%1159[BH]516[BH]2%14([B]%15%1785S[Ir]1256([c]8([c]1([c]2([c]5([c]68C)C)C)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)S%11)[CH]4%13%16[CH]37%10%12
Title of publication	B-H···π Interaction: A New Type of Nonclassical Hydrogen Bonding.
Authors of publication	Zhang, Xiaolei; Dai, Huimin; Yan, Hong; Zou, Wenli; Cremer, Dieter
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	13
Pages of publication	4334 - 4337
a	17.2081 ± 0.0016 Å
b	11.4691 ± 0.0011 Å
c	21.3963 ± 0.0014 Å
α	90°
β	125.744 ± 0.003°
γ	90°
Cell volume	3427.4 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
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	0.0603
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
240732 (current)	2019-11-25	cif/ Adding structures of 4130202, 4130203, 4130204, 4130205, 4130206, 4130207, 4130208, 4130209, 4130210 via cif-deposit CGI script.	4130206.cif