Crystallography Open Database

Information card for entry 4130204

Preview

Coordinates	4130204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H46 B10 Ir O3 P S2
Calculated formula	C33 H46 B10 Ir O3 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]6([c]5([c]2([c]18C)C)C)C)C)([P](c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccc(cc1)OC)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	11.9911 ± 0.0012 Å
b	18.2907 ± 0.0018 Å
c	19.1405 ± 0.0018 Å
α	93.963 ± 0.002°
β	92.945 ± 0.001°
γ	95.033 ± 0.001°
Cell volume	4164.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	4130204.cif