Crystallography Open Database

Information card for entry 7206701

7206700 << 7206701 >> 7206702

Preview

Coordinates	7206701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O2
Calculated formula	C16 H16 O2
SMILES	O=C(c1cc(c(OCc2ccccc2)cc1)C)C
Title of publication	Insight into supramolecular self-assembly directed by weak interactions in acetophenone derivatives: crystal structures and Hirshfeld surface analyses
Authors of publication	Seth, Saikat Kumar; Sarkar, Debayan; Roy, Amalesh; Kar, Tanusree
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	22
Pages of publication	6728
a	8.194 ± 0.0006 Å
b	9.498 ± 0.0007 Å
c	17.3407 ± 0.001 Å
α	90°
β	110.609 ± 0.003°
γ	90°
Cell volume	1263.2 ± 0.15 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	0.041
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
180398 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/67.	7206701.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206701.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206701.cif
29988	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7206700, 7206701, 7206702, 7206703 via cif-deposit CGI script.	7206701.cif