Crystallography Open Database

Information card for entry 1516499

Preview

Coordinates	1516499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 P2 S2
Calculated formula	C38 H36 P2 S2
SMILES	[P@]1(=S)(c2cc(ccc2c2c1cc1c3c([P@@](=S)(c1c2)c1ccccc1)cc(cc3)CCCC)CCCC)c1ccccc1.[P@@]1(=S)(c2cc(ccc2c2c1cc1c3c([P@](=S)(c1c2)c1ccccc1)cc(cc3)CCCC)CCCC)c1ccccc1
Title of publication	Synthesis of π-Extended Dibenzophospholes by Intramolecular Radical Cyclization and Their Properties.
Authors of publication	Furukawa, Shunsuke; Haga, Shunsuke; Kobayashi, Junji; Kawashima, Takayuki
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3228 - 3231
a	10.201 ± 0.005 Å
b	19.08 ± 0.009 Å
c	16.886 ± 0.008 Å
α	90°
β	98.7827 ± 0.0017°
γ	90°
Cell volume	3248 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0665
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516499.cif
119293	2014-07-05	cif/ Updating files of 1516499, 1516500 Original log message: Adding full bibliography for 1516499--1516500.cif.	1516499.cif
115548	2014-06-04	cif/ Adding structures of 1516499 via cif-deposit CGI script.	1516499.cif