Crystallography Open Database

Information card for entry 4334404

Preview

Coordinates	4334404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 Co N5 O P
Calculated formula	C16 H23 Co N5 O P
SMILES	[P]1(N2C(=NCCC2)C2=NCCCN12)(N(C)C)[Co]1234([cH]5[cH]1[cH]2[cH]3[cH]45)C#[O]
Title of publication	Conformationally Constrained N-Heterocyclic Phosphine-Diimine with Dual Functionality
Authors of publication	Georgios Mourgas; Martin Nieger; Daniela Förster; Dietrich Gudat
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4104 - 4112
a	10.7252 ± 0.0003 Å
b	9.7294 ± 0.0003 Å
c	16.8025 ± 0.0005 Å
α	90°
β	95.431 ± 0.002°
γ	90°
Cell volume	1745.47 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0385
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179447 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/44.	4334404.cif
100223	2014-02-04	cif/ Adding structures of 4334404 via cif-deposit CGI script.	4334404.cif