Crystallography Open Database

Information card for entry 2019306

2019305 << 2019306 >> 2019307

Preview

Coordinates	2019306.cif
Original IUCr paper	HTML

Structure parameters

Common name	2-Dichloromethyl-3-methyl-1,4-naphthalenedione
Chemical name	2-Dichloromethyl-3-methyl-1,4-dihydronaphthalene-1,4-dione
Formula	C12 H8 Cl2 O2
Calculated formula	C12 H8 Cl2 O2
Title of publication	Intermolecular C—H···O, Cl···Cl and π‒π interactions in the 2-dichloromethyl derivative of vitamin K~3~
Authors of publication	Soave, Raffaella; Colombo, Pietro
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1563 - 1566
a	13.166 ± 0.003 Å
b	6.8812 ± 0.0014 Å
c	11.958 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1083.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019306.cif
92246	2014-01-12	cif/ Adding structures of 2019306 via cif-deposit CGI script.	2019306.cif