Crystallography Open Database

Information card for entry 4130205

Preview

Coordinates	4130205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H40 B10 Ir P S2
Calculated formula	C18 H40 B10 Ir P S2
SMILES	[Ir]12345(S[B]6789[B]%10%11%12(S1)[BH]1%13%14[BH]%15%16%10[CH]%10%171[CH]1%18%19[BH]%206([BH]671[BH]%15%17%19[BH]8%11%166)[BH]%13%10%18[BH]9%12%14%20)([P](CC)(CC)CC)[c]1([c]2([c]3(C)[c]5([c]41C)C)C)C
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	22.537 ± 0.003 Å
b	9.9686 ± 0.0011 Å
c	12.6468 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2841.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4130205.cif