Crystallography Open Database

Information card for entry 4130208

Preview

Coordinates	4130208.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	c1([P]([Ir]23456(S[C]789%10[C]%11%12%13(S2)[BH]2%147[BH]7%15%16[BH]%17%18%19[BH]%12%14%15[BH]%12%13%18[BH]%139%11[BH]9%118[BH]%1027[BH]%16%19%11[BH]%17%12%139)[c]2([c]3([c]6([c]5([C]42C)C)C)C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)ccc(OC)cc1
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	12.019 ± 0.002 Å
b	9.9038 ± 0.0018 Å
c	38.907 ± 0.007 Å
α	90°
β	93.446 ± 0.003°
γ	90°
Cell volume	4622.9 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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.	4130208.cif