Crystallography Open Database

Information card for entry 7054726

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Structure parameters

Formula	C10 H15 N4 O6 P
Calculated formula	C10 H15 N4 O6 P
SMILES	P(=O)(Oc1ccccc1)(NNC(=O)OC)NNC(=O)OC
Title of publication	Synthesis and structural study of some new phosphorus(v) hydrazide compounds: spectroscopic evidence and a theoretical approach
Authors of publication	Gholivand, Khodayar; Molaei, Foroogh
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	3747
a	8.8012 ± 0.0005 Å
b	13.0262 ± 0.0008 Å
c	25.0491 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2871.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0434
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7054726.cif
180101	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47.	7054726.cif
138797	2015-06-07	cif/ Updating files of 7054726, 7054727, 7054728 Original log message: Adding full bibliography for 7054726--7054728.cif.	7054726.cif
133757	2015-03-10	cif/ Adding structures of 7054726, 7054727, 7054728 via cif-deposit CGI script.	7054726.cif