Crystallography Open Database

Information card for entry 4507114

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Structure parameters

Chemical name	EH-3-93-7 pyrazole, [(NO2)2-PhCOOH]2
Formula	C17 H12 N6 O12
Calculated formula	C17 H12 N6 O12
Title of publication	Modulating Supramolecular Reactivity Using Covalent “Switches” on a Pyrazole Platform
Authors of publication	Aakeröy, Christer B.; Hurley, Evan P.; Desper, John
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5806
a	7.1717 ± 0.0006 Å
b	13.2773 ± 0.0012 Å
c	20.7542 ± 0.0016 Å
α	90°
β	92.463 ± 0.004°
γ	90°
Cell volume	1974.4 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507114.cif
179607	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507114.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507114.cif
71965	2013-01-21	cif/ Adding structures of 4507105, 4507106, 4507107, 4507108, 4507109, 4507110, 4507111, 4507112, 4507113, 4507114, 4507115 via cif-deposit CGI script.	4507114.cif