Crystallography Open Database

Information card for entry 7042389

Preview

Coordinates	7042389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H80 O4 P Sc
Calculated formula	C66 H80 O4 P Sc
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	14.691 ± 0.003 Å
b	13.722 ± 0.003 Å
c	30.36 ± 0.006 Å
α	90°
β	100.67 ± 0.03°
γ	90°
Cell volume	6014 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1536
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.1926
Weighted residual factors for all reflections included in the refinement	0.242
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7042389.cif
194143	2017-03-10	cif/ Adding structures of 7042389, 7042390, 7042391, 7042392, 7042393 via cif-deposit CGI script.	7042389.cif