Crystallography Open Database

Information card for entry 7037946

Preview

Coordinates	7037946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 Cr N O4 P2
Calculated formula	C27 H31 Cr N O4 P2
SMILES	[Cr]1([P](N(C)[P]21C1CCCC2CCC1)(c1c(cccc1)C)c1ccccc1C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Aminophobanes: hydrolytic stability, tautomerism and application in Cr-catalysed ethene oligomerisation.
Authors of publication	Haddow, Mairi F.; Jaltai, Judit; Hanton, Martin; Pringle, Paul G.; Rush, Laura E.; Sparkes, Hazel A.; Woodall, Christopher H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	2294 - 2307
a	10.0549 ± 0.0001 Å
b	10.8831 ± 0.0002 Å
c	23.6863 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2591.96 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 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	0.0404
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176097 (current)	2016-02-05	cif/ Updating files of 7037938, 7037939, 7037940, 7037941, 7037942, 7037943, 7037944, 7037945, 7037946 Original log message: Adding full bibliography for 7037938--7037946.cif.	7037946.cif
174370	2016-01-12	cif/ Adding structures of 7037938, 7037939, 7037940, 7037941, 7037942, 7037943, 7037944, 7037945, 7037946 via cif-deposit CGI script.	7037946.cif