Crystallography Open Database

Information card for entry 7216726

Preview

Coordinates	7216726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H44 N4 O7 P2
Calculated formula	C20.9975 H44 N4 O7 P2
Title of publication	A supramolecular approach towards the construction of molecular salts using phosphonic acid and pyrazole
Authors of publication	Singh, Udai P.; Narang, Shikha
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	33
Pages of publication	7777
a	11.6984 ± 0.0005 Å
b	19.793 ± 0.0008 Å
c	25.4741 ± 0.0011 Å
α	90°
β	92.012 ± 0.002°
γ	90°
Cell volume	5894.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0888
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216726.cif
121621	2014-08-08	cif/ Updating files of 7216721, 7216722, 7216723, 7216724, 7216725, 7216726 Original log message: Adding full bibliography for 7216721--7216726.cif.	7216726.cif
117977	2014-06-23	cif/ Adding structures of 7216721, 7216722, 7216723, 7216724, 7216725, 7216726 via cif-deposit CGI script.	7216726.cif