Crystallography Open Database

Information card for entry 1502136

Preview

Coordinates	1502136.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6,10-dimethyl-15b-(thiophospha)naphtho[1,8-ab]perylene
Formula	C28 H19 P S
Calculated formula	C28 H19 P S
SMILES	S=P12c3cccc4ccc(c(c34)c3c1c(ccc3)c1c(ccc3cccc2c13)C)C
Title of publication	Tandem phospha-Friedel-Crafts reaction toward curved π-conjugated frameworks with a phosphorus ring junction.
Authors of publication	Hatakeyama, Takuji; Hashimoto, Sigma; Nakamura, Masaharu
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	8
Pages of publication	2130 - 2133
a	9.4741 ± 0.0017 Å
b	12.37 ± 0.003 Å
c	17.179 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2013.3 ± 0.8 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502136.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502136.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502136.cif
35454	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502136 via cif-deposit CGI script.	1502136.cif