Crystallography Open Database

Information card for entry 1502135

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Structure parameters

Common name	15b-(thiophospha)naphtho[1,8-ab]perylene
Formula	C26 H15 P S
Calculated formula	C26 H15 P S
SMILES	S=P12c3cccc4cccc(c34)c3c1c(ccc3)c1cccc3cccc2c13
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	8.854 ± 0.003 Å
b	17.03 ± 0.005 Å
c	12.111 ± 0.004 Å
α	90°
β	96.124 ± 0.005°
γ	90°
Cell volume	1815.7 ± 1 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502135.cif
176435	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.	1502135.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502135.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502135.cif
35453	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502135 via cif-deposit CGI script.	1502135.cif