Crystallography Open Database

Information card for entry 1504711

Preview

Coordinates	1504711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Cl6 O2 P2
Calculated formula	C44 H42 Cl6 O2 P2
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.P1(=O)(C(=Cc2c1cc1c(P(=O)(C(=C1)c1ccc(cc1)C(C)(C)C)c1ccccc1)c2)c1ccc(C(C)(C)C)cc1)c1ccccc1
Title of publication	Base-mediated cyclization reaction of 2-alkynylphenylphosphine oxides: synthesis and photophysical properties of benzo[b]phosphole oxides.
Authors of publication	Sanji, Takanobu; Shiraishi, Kentaro; Kashiwabara, Taigo; Tanaka, Masato
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2689 - 2692
a	12.273 ± 0.004 Å
b	13.405 ± 0.005 Å
c	14.376 ± 0.005 Å
α	106.891 ± 0.004°
β	96.65 ± 0.004°
γ	95.93 ± 0.004°
Cell volume	2224.4 ± 1.3 Å³
Cell temperature	113.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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.	1504711.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504711.cif
42305	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504711 via cif-deposit CGI script.	1504711.cif