Crystallography Open Database

Information card for entry 7228822

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Structure parameters

Formula	C10 H24 N O4 P
Calculated formula	C10 H24 N O4 P
SMILES	C(C)(C)(C)OP(=O)([O-])O.C1(CCCCC1)[NH3+]
Title of publication	Intriguing Structural Chemistry of Neutral and Anionic Layered Monoalkylphosphates: Single-Source Precursors for High-Yield Ceramic Phosphates
Authors of publication	Bhat, Gulzar A.; Kalita, Alok Ch; Murugavel, Ramaswamy
Journal of publication	CrystEngComm
Year of publication	2017
a	17.6894 ± 0.0018 Å
b	6.6145 ± 0.0007 Å
c	23.997 ± 0.003 Å
α	90°
β	100.392 ± 0.011°
γ	90°
Cell volume	2761.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228822.cif
199448	2017-08-02	cif/ Adding structures of 7228822, 7228823, 7228824, 7228825, 7228826, 7228827 via cif-deposit CGI script.	7228822.cif