Crystallography Open Database

Information card for entry 1504145

Preview

Coordinates	1504145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40
Calculated formula	C40 H40
SMILES	c12cc(ccc1c(cc1c2cc(c2ccc(cc12)c1ccc(C(C)(C)C)cc1)C)C)c1ccc(cc1)C(C)(C)C
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	10.432 ± 0.0018 Å
b	11.282 ± 0.002 Å
c	13.32 ± 0.002 Å
α	102.375 ± 0.001°
β	92.892 ± 0.002°
γ	106.548 ± 0.002°
Cell volume	1457.4 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	2.59
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.	1504145.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504145.cif
39409	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504145 via cif-deposit CGI script.	1504145.cif