Crystallography Open Database

Information card for entry 4501134

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Structure parameters

Formula	C16 H14 N4 O2
Calculated formula	C16 H14 N4 O2
SMILES	N(C1=C(NCc2ncccc2)C(=O)C1=O)Cc1ncccc1
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	4.358 ± 0.005 Å
b	29.45 ± 0.03 Å
c	6.076 ± 0.005 Å
α	90°
β	110.62 ± 0.08°
γ	90°
Cell volume	729.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.093
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.2093
Weighted residual factors for all reflections included in the refinement	0.2223
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4501134.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.	4501134.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501134.cif
34767	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501134 via cif-deposit CGI script.	4501134.cif