Crystallography Open Database

Information card for entry 7027453

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Structure parameters

Formula	C29 H23 N2 O P
Calculated formula	C29 H23 N2 O P
SMILES	P(c1cc2C=CC(=O)/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	8.077 ± 0.001 Å
b	22.366 ± 0.003 Å
c	25.317 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4573.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2136
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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.	7027453.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.	7027453.cif
95387	2014-01-28	cif/ Adding structures of 7027452, 7027453, 7027454 via cif-deposit CGI script.	7027453.cif