Crystallography Open Database

Information card for entry 4027503

Preview

Coordinates	4027503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Mo N O7 P
Calculated formula	C36 H26 Mo N O7 P
SMILES	[Mo]1([N]2=C(OC[C@H]2C(C)C)c2c([P]31Oc1ccc4ccccc4c1c1c(O3)ccc3ccccc13)cccc2)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Bis(perfluoroalkyl) Phosphino-Oxazoline: A Modular, Stable, Strongly π-Accepting Ligand for Asymmetric Catalysis
Authors of publication	Zongjian Hu; Yuguang Li; Kai Liu; Qilong Shen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7957 - 7967
a	9.4989 ± 0.0009 Å
b	14.4181 ± 0.0014 Å
c	25.099 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3437.5 ± 0.5 Å³
Cell temperature	132 ± 2 K
Ambient diffraction temperature	132 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
178454 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027503.cif
81585	2013-04-15	cif/ Adding structures of 4027503 via cif-deposit CGI script.	4027503.cif