Crystallography Open Database

Information card for entry 7042390

Preview

Coordinates	7042390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H76 Cl O3 P Rh Sc
Calculated formula	C58 H76 Cl O3 P Rh Sc
SMILES	Cc1ccccc1.[Rh]1234([Cl][Sc](OC(C)(C)C[P]1(c1ccccc1)c1ccccc1)(Oc1c(cccc1C(C)(C)C)C(C)(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2
Title of publication	Frustrated Lewis pair behavior of a neutral scandium complex.
Authors of publication	Chang, Kejian; Xu, Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4514 - 4517
a	13.3905 ± 0.001 Å
b	21.2638 ± 0.0013 Å
c	19.9069 ± 0.0014 Å
α	90°
β	109.581 ± 0.008°
γ	90°
Cell volume	5340.4 ± 0.7 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	0.1127
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
196440 (current)	2017-05-06	cif/ Updating files of 7042389, 7042390, 7042391, 7042392, 7042393 Original log message: Adding full bibliography for 7042389--7042393.cif.	7042390.cif
194143	2017-03-10	cif/ Adding structures of 7042389, 7042390, 7042391, 7042392, 7042393 via cif-deposit CGI script.	7042390.cif