Crystallography Open Database

Information card for entry 7027452

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Structure parameters

Formula	C31 H25 N2 O2 P
Calculated formula	C31 H25 N2 O2 P
SMILES	P(c1cc2ccc(OC(=O)C)c(N=Nc3ccc(cc3)C)c2cc1)(c1ccccc1)c1ccccc1
Title of publication	Azo-containing tertiary phosphines: synthesis, reactivity and structural characterisation
Authors of publication	Alder, Mark J.; Cross, Wendy I.; Flower, Kevin R.; Pritchard, Robin G.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	15
Pages of publication	2563
a	8.2523 ± 0.0016 Å
b	10.035 ± 0.0019 Å
c	16.5 ± 0.005 Å
α	97.27 ± 0.02°
β	99.19 ± 0.02°
γ	108.358 ± 0.016°
Cell volume	1257.2 ± 0.5 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1221
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	0.925
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027452.cif
179980	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027452.cif
95387	2014-01-28	cif/ Adding structures of 7027452, 7027453, 7027454 via cif-deposit CGI script.	7027452.cif