Crystallography Open Database

Information card for entry 4086390

Preview

Coordinates	4086390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 Cr N4 O3 P2
Calculated formula	C22 H36 Cr N4 O3 P2
SMILES	[Cr]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O].N#CC
Title of publication	A Convenient Solvothermal Synthesis of Group 6 PNP Pincer Tricarbonyl Complexes
Authors of publication	Mastalir, Matthias; de Aguiar, Sara R. M. M.; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	229
a	7.8872 ± 0.0003 Å
b	16.2499 ± 0.0006 Å
c	20.4084 ± 0.0008 Å
α	90°
β	99.9097 ± 0.0011°
γ	90°
Cell volume	2576.64 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0421
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0373
Weighted residual factors for all reflections included in the refinement	0.0384
Goodness-of-fit parameter for significantly intense reflections	2
Goodness-of-fit parameter for all reflections included in the refinement	1.86
Diffraction radiation probe	x-ray
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
175805 (current)	2016-02-04	cif/ Updating files of 4086389, 4086390, 4086391 Original log message: Adding full bibliography for 4086389--4086391.cif.	4086390.cif
173618	2016-01-07	cif/ Adding structures of 4086389, 4086390, 4086391 via cif-deposit CGI script.	4086390.cif