Crystallography Open Database

Information card for entry 4513678

Preview

Coordinates	4513678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 Cr N O4 P
Calculated formula	C29 H36 Cr N O4 P
SMILES	[Cr]1([P](C(C)C)(C(C)C)C(=[N]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Phosphanyl Methanimine (PCN) Ligands for the Selective Trimerization/Tetramerization of Ethylene with Chromium
Authors of publication	Radcliffe, James E.; Batsanov, Andrei S.; Smith, David M.; Scott, John A.; Dyer, Philip W.; Hanton, Martin J.
Journal of publication	ACS Catalysis
Year of publication	2015
Journal volume	5
Journal issue	12
Pages of publication	7095
a	11.79138 ± 0.00014 Å
b	14.69577 ± 0.00018 Å
c	16.3394 ± 0.0002 Å
α	90°
β	94.4771 ± 0.0011°
γ	90°
Cell volume	2822.71 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0367
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
173567 (current)	2016-01-06	cif/ Updating files of 4513677, 4513678 Original log message: Adding full bibliography for 4513677--4513678.cif.	4513678.cif
169951	2015-11-03	cif/ Adding structures of 4513678 via cif-deposit CGI script.	4513678.cif