Crystallography Open Database

Information card for entry 4116270

Preview

Coordinates	4116270.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	benzo[c]phenanthrene
Formula	C18 H12
Calculated formula	C18 H12
Title of publication	Methyl Group-Induced Helicity in 1,4-Dimethylbenzo[c]phenanthrene and Its Metabolites: Synthesis, Physical, and Biological Properties
Authors of publication	Mahesh K. Lakshman; Panna L. Kole; Surendrakumar Chaturvedi; Joseph H. Saugier; Herman J. C. Yeh; Jenny P. Glusker; H. L. Carrell; Amy K. Katz; Carol E. Afshar; Won-Mohaiza Dashwood; Gary Kenniston; William M. Baird
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12629 - 12636
a	14.451 ± 0.004 Å
b	13.884 ± 0.001 Å
c	5.8 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1163.7 ± 0.4 Å³
Cell temperature	120 K
Number of distinct elements	2
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.073
Weighted residual factors for significantly intense reflections	0.072
RFsqd	0.072
Goodness-of-fit parameter for all reflections	2.317
Goodness-of-fit parameter for significantly intense reflections	2.333
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178933 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116270.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116270.cif
70851	2013-01-05	cif/ Adding structures of 4116270 via cif-deposit CGI script.	4116270.cif