Crystallography Open Database

Information card for entry 7219269

7219268 << 7219269 >> 7219270

Preview

Coordinates	7219269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.83 H27.49 N2 O12.11
Calculated formula	C26.831 H27.493 N2 O12.114
Title of publication	Supramolecular assemblies of benzene-1,3,5-tricarboxylic acid and 3,5-substituted pyrazoles: formation and structural analysis
Authors of publication	Singh, Udai P.; Tomar, Kapil; Kashyap, Sujata
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1421
a	10.122 ± 0.002 Å
b	10.636 ± 0.002 Å
c	14.713 ± 0.003 Å
α	94.212 ± 0.011°
β	105.65 ± 0.011°
γ	104.86 ± 0.011°
Cell volume	1456.8 ± 0.5 Å³
Cell temperature	569 ± 2 K
Ambient diffraction temperature	569 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1109
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.681
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
180523 (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 7/21/92.	7219269.cif
133202	2015-03-06	cif/ Updating files of 7219268, 7219269, 7219270, 7219271, 7219272, 7219273, 7219274 Original log message: Adding full bibliography for 7219268--7219274.cif.	7219269.cif
129567	2015-01-13	cif/ Adding structures of 7219268, 7219269, 7219270, 7219271, 7219272, 7219273, 7219274 via cif-deposit CGI script.	7219269.cif