Crystallography Open Database

Information card for entry 7042393

Preview

Coordinates	7042393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H90 N2 O5 P Sc
Calculated formula	C66 H90 N2 O5 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	17.369 ± 0.009 Å
b	16.138 ± 0.007 Å
c	22.478 ± 0.011 Å
α	90°
β	95.35 ± 0.016°
γ	90°
Cell volume	6273 ± 5 Å³
Cell temperature	278 ± 2 K
Ambient diffraction temperature	278 ± 2 K
Number of distinct elements	6
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	0.1112
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1963
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	7042393.cif
194143	2017-03-10	cif/ Adding structures of 7042389, 7042390, 7042391, 7042392, 7042393 via cif-deposit CGI script.	7042393.cif