Crystallography Open Database

Information card for entry 4501021

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Structure parameters

Formula	C12 H10 O3
Calculated formula	C12 H10 O3
SMILES	c1cc(cc2c1ccc(=O)o2)OCC=C
Title of publication	On the Possibility of Tuning Molecular Edges To Direct Supramolecular Self-Assembly in Coumarin Derivatives through Cooperative Weak Forces: Crystallographic and Hirshfeld Surface Analyses
Authors of publication	Seth, Saikat Kumar; Sarkar, Debayan; Jana, Atish Dipankar; Kar, Tanusree
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	4837
a	4.1622 ± 0.0005 Å
b	10.5891 ± 0.0013 Å
c	21.932 ± 0.003 Å
α	90°
β	91.696 ± 0.004°
γ	90°
Cell volume	966.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0473
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4501021.cif
179541	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 4/50/10.	4501021.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501021.cif
34731	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501021 via cif-deposit CGI script.	4501021.cif