Crystallography Open Database

Information card for entry 4029777

Preview

Coordinates	4029777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 O
Calculated formula	C17 H14 O
SMILES	c1(cccc2cccc(c12)c1ccc(cc1)C)O
Title of publication	Anion-π interactions influence pK(a) values.
Authors of publication	Cadman, Christopher J.; Croft, Anna K.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	320 - 328
a	13.3991 ± 0.0005 Å
b	8.2341 ± 0.0003 Å
c	22.8014 ± 0.0008 Å
α	90°
β	96.356 ± 0.002°
γ	90°
Cell volume	2500.2 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178476 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97.	4029777.cif
120297	2014-07-14	cif/ Adding structures of 4029777 via cif-deposit CGI script.	4029777.cif