Crystallography Open Database

Information card for entry 1504141

Preview

Coordinates	1504141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Cl2
Calculated formula	C20 H14 Cl2
SMILES	Clc1ccc2c(c1)c1c(c3cc(Cl)ccc3c(C)c1)cc2C
Title of publication	Concise synthesis of halogenated chrysenes ([4]phenacenes) that favor pi-stack packing in single crystals.
Authors of publication	Isobe, Hiroyuki; Hitosugi, Shunpei; Matsuno, Taisuke; Iwamoto, Takeaki; Ichikawa, Junji
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	4026 - 4028
a	9.0002 ± 0.0015 Å
b	12.78 ± 0.002 Å
c	6.5335 ± 0.0011 Å
α	90°
β	98.782 ± 0.002°
γ	90°
Cell volume	742.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0295
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1504141.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504141.cif
39405	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504141 via cif-deposit CGI script.	1504141.cif