Crystallography Open Database

Information card for entry 4338985

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Coordinates	4338985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H63 Mo N9 O3 P6
Calculated formula	C66 H63 Mo N9 O3 P6
SMILES	[Mo]([P]12CN([P](N(C1)c1ccccc1)N(C2)c1ccccc1)c1ccccc1)([P]12CN([P](N(C1)c1ccccc1)N(C2)c1ccccc1)c1ccccc1)([P]12CN([P](N(C1)c1ccccc1)N(C2)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Comparisons of phosphorus ligation properties in P(CH2NR)3P.
Authors of publication	Thirupathi, Natesan; Stricklen, Phillip M.; Liu, Xiaodong; Oshel, Reed; Guzei, Ilia; Ellern, Arkady; Verkade, John G.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	22
Pages of publication	9351 - 9363
a	13.7683 ± 0.0007 Å
b	16.2735 ± 0.0008 Å
c	16.87 ± 0.0008 Å
α	78.9063 ± 0.001°
β	89.324 ± 0.001°
γ	87.458 ± 0.001°
Cell volume	3705.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179492 (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 4/33/89.	4338985.cif
117043	2014-06-14	cif/ Adding structures of 4338985 via cif-deposit CGI script.	4338985.cif