Crystallography Open Database

Information card for entry 7214102

Preview

Coordinates	7214102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H74 N3 O16 P3
Calculated formula	C39 H69 N3 O16 P3
Title of publication	Pseudopolymorphism leading and two different supramolecular aggregations in a phosphate monoester: role of a rare water-dimer
Authors of publication	Kalita, Alok Ch.; Sharma, Kamna; Murugavel, Ramaswamy
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	1
Pages of publication	51
a	19.098 ± 0.004 Å
b	19.098 ± 0.004 Å
c	16.333 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5159.1 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7214102.cif
105242	2014-03-12	cif/ Adding structures of 7214102, 7214103, 7214104 via cif-deposit CGI script.	7214102.cif