Crystallography Open Database

Information card for entry 4082381

Preview

Coordinates	4082381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H96 Au B2 Cl13 P2
Calculated formula	C108 H96 Au B2 Cl13 P2
SMILES	B(c1ccc(cc1)c1cccc2cccc(c12)c1ccc([P]([Au](Cl)[P](c2ccc(c3cccc4cccc(c5ccc(B(c6c(cc(cc6C)C)C)c6c(cc(cc6C)C)C)cc5)c34)cc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	A Dual-Emissive Phosphine‒Borane Lewis Pair with a U-Shaped Linker: Impact of Methylation and Complexation on Fluoride Binding Affinity
Authors of publication	Li, Yufei; Kang, Youngjin; Lu, Jia-Sheng; Wyman, Ian; Ko, Soo-Byung; Wang, Suning
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	4
Pages of publication	964
a	21.703 ± 0.003 Å
b	14.949 ± 0.002 Å
c	32.914 ± 0.005 Å
α	90°
β	107.259 ± 0.002°
γ	90°
Cell volume	10198 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1156
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082381.cif
104391	2014-03-11	cif/ Adding structures of 4082380, 4082381, 4082382 via cif-deposit CGI script.	4082381.cif