Crystallography Open Database

Information card for entry 4501135

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Structure parameters

Formula	C8 H7 N2 O
Calculated formula	C8 H7 N2 O
Title of publication	Cooperativity in Solid-State Squaramides
Authors of publication	Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Tomàs, Salvador; Fujii, Kotaro; Harris, Kenneth D. M.; Alcobé, Xavier; Font-Bardia, Mercè; Barbas, Rafael
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	3725
a	6.03426 ± 0.00025 Å
b	10.9211 ± 0.0005 Å
c	11.9179 ± 0.0006 Å
α	93.0202 ± 0.0026°
β	103.176 ± 0.0026°
γ	92.4776 ± 0.0034°
Cell volume	762.43 ± 0.06 Å³
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
RFsqd	0.12563
Goodness-of-fit parameter for all reflections	2.3
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	Kα~1~
Has coordinates	Yes
Has disorder	No
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.	4501135.cif
179542	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 4/50/11.	4501135.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501135.cif
34768	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501135 via cif-deposit CGI script.	4501135.cif