Crystallography Open Database

Information card for entry 1502741

Preview

Coordinates	1502741.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-chloro-(quinolin-3-yl) methanol
Formula	C10 H8 Cl N O
Calculated formula	C10 H8 Cl N O
Title of publication	Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.
Authors of publication	Hathwar, Venkatesha R.; Guru Row, Tayur N.
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	51
Pages of publication	13434 - 13441
a	7.088 ± 0.002 Å
b	7.22 ± 0.002 Å
c	9.14 ± 0.002 Å
α	92.55 ± 0.02°
β	106.95 ± 0.01°
γ	110.32 ± 0.02°
Cell volume	414 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0168
Residual factor for significantly intense reflections	0.0109
Weighted residual factors for all reflections included in the refinement	0.0299
RFsqd	0.0168
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502741.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502741.cif
36688	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502741 via cif-deposit CGI script.	1502741.cif