Crystallography Open Database

Information card for entry 7220399

7220398 << 7220399 >> 7220400

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Structure parameters

Formula	C13 H24 N O4 P
Calculated formula	C13 H24 N O4 P
SMILES	c1(c(cccc1C)C)OP(=O)(C(C)(C)O)[O-].C[NH2+]C
Title of publication	2,6-Dimethylphenol derived H-phosphonate and α-hydroxyphosphonate: facile synthesis, crystal chemistry, supramolecular association and metal complexation
Authors of publication	Hossain, Sazzat; Gupta, Sandeep K.; Murugavel, Ramaswamy
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	4355
a	12.989 ± 0.005 Å
b	9.027 ± 0.004 Å
c	14.006 ± 0.005 Å
α	90°
β	111.738 ± 0.005°
γ	90°
Cell volume	1525.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71075 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.	7220399.cif
138553	2015-06-07	cif/ Updating files of 7220395, 7220396, 7220397, 7220398, 7220399, 7220400, 7220401 Original log message: Adding full bibliography for 7220395--7220401.cif.	7220399.cif
135848	2015-05-09	cif/ Adding structures of 7220395, 7220396, 7220397, 7220398, 7220399, 7220400, 7220401 via cif-deposit CGI script.	7220399.cif