Crystallography Open Database

Information card for entry 4505793

Preview

Coordinates	4505793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H82.5 N1.5 O2 P2
Calculated formula	C70 H82.5 N1.5 O2 P2
SMILES	[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]c1c(cc(cc1C(C)(C)C)Cc1cc(c([O-])c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC.N#CC
Title of publication	On the Reliability of C−H···O Interactions in Crystal Engineering: Synthesis and Structure of Two Hydrogen Bonded Phosphonium Bis(aryloxide) Salts
Authors of publication	Broder, Charlotte K.; Davidson, Matthew G.; Forsyth, V. Trevor; Howard, Judith A. K.; Lamb, Sarah; Mason, Sax A.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	3
Pages of publication	163
a	37.233 ± 0.007 Å
b	19.987 ± 0.004 Å
c	17.011 ± 0.003 Å
α	90°
β	97.82 ± 0.03°
γ	90°
Cell volume	12541 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.104
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505793.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505793.cif
53923	2012-04-20	cif/ Adding structures of 4505793, 4505794, 4505795 via cif-deposit CGI script.	4505793.cif