Crystallography Open Database

Information card for entry 7217543

Preview

Coordinates	7217543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H34.8 N4 O9.4 P3
Calculated formula	C23 H34 N4 O9.395 P3
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	11.3768 ± 0.0009 Å
b	21.2361 ± 0.0015 Å
c	12.4255 ± 0.0009 Å
α	90°
β	100.766 ± 0.004°
γ	90°
Cell volume	2949.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1468
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7216721
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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