Crystallography Open Database

Information card for entry 7054763

Preview

Coordinates	7054763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H67 N3 P Sc
Calculated formula	C40 H67 N3 P Sc
SMILES	[Sc]12(Pc3c(cc(cc3C(C)(C)C)C(C)(C)C)C(C)(C)C)([N](=C(C)C=C(N1CC[N]2(C)C)C)c1c(cccc1C(C)C)C(C)C)C
Title of publication	Substitution reaction of triphenylphosphine oxide with rare-earth metal phosphido methyl complexes
Authors of publication	Lv, Yingdong; Zhou, Jiliang; Leng, Xuebing; Chen, Yaofeng
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	10
Pages of publication	7582
a	13.9246 ± 0.0019 Å
b	22.628 ± 0.003 Å
c	25.869 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8151 ± 2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
180101 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47.	7054763.cif
162078	2015-10-09	cif/ Updating files of 7054763, 7054764, 7054765, 7054766 Original log message: Adding full bibliography for 7054763--7054766.cif.	7054763.cif
134134	2015-03-19	cif/ Adding structures of 7054763, 7054764, 7054765, 7054766 via cif-deposit CGI script.	7054763.cif