Crystallography Open Database

Information card for entry 4130207

Preview

Coordinates	4130207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H37 B10 F3 Ir P S2
Calculated formula	C30 H37 B10 F3 Ir P S2
SMILES	[Ir]12345(S[C]6789[C]%10%11%12(S1)[BH]1%136[BH]6%14%10[BH]%10%15%11[BH]%117%12[BH]7%128[BH]8%10%11[BH]%106%15[BH]61%14[BH]9%137[BH]%128%106)([P](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)[c]1([c]2([c]3([c]4([c]51C)C)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	15.507 ± 0.003 Å
b	19.538 ± 0.004 Å
c	22.556 ± 0.004 Å
α	90°
β	91.978 ± 0.003°
γ	90°
Cell volume	6830 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0607
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4130207.cif