Crystallography Open Database

Information card for entry 4339166

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Structure parameters

Formula	C28 H34 N3 O7 P
Calculated formula	C28 H34 N3 O7 P
SMILES	P(C/N=C/c1cc(OC)c(O)cc1)(C/N=C/c1cc(OC)c(O)cc1)C/N=C/c1cc(OC)c(O)cc1.CO
Title of publication	Development of a series of P(CH(2)N=CHR)(3) and trisubstituted 1,3,5-Triaza-7-phosphaadamantane ligands.
Authors of publication	Huang, Rongcai; Frost, Brian J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	10962 - 10964
a	9.7133 ± 0.0006 Å
b	11.2111 ± 0.0007 Å
c	13.3168 ± 0.0008 Å
α	99.75 ± 0.004°
β	97.639 ± 0.004°
γ	100.634 ± 0.004°
Cell volume	1384.34 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0923
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339166.cif
179494	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 4/33/91.	4339166.cif
117173	2014-06-14	cif/ Adding structures of 4339166 via cif-deposit CGI script.	4339166.cif