Crystallography Open Database

Information card for entry 4121284

Preview

Coordinates	4121284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Cl N4 O4 P
Calculated formula	C30 H42 Cl N4 O4 P
SMILES	[Cl-].P123N(Cc4ccc(OC)cc4)CC[N+]1(CCN2Cc1ccc(OC)cc1)CCN3Cc1ccc(OC)cc1.O
Title of publication	Superbases in Confined Space: Control of the Basicity and Reactivity of the Proton Transfer
Authors of publication	Bastien Chatelet; Heinz Gornitzka; Véronique Dufaud; Erwann Jeanneau; Jean-Pierre Dutasta; Alexandre Martinez
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18659 - 18664
a	9.7981 ± 0.0007 Å
b	10.3144 ± 0.0007 Å
c	15.3068 ± 0.0008 Å
α	83.5 ± 0.005°
β	78.831 ± 0.005°
γ	83.766 ± 0.005°
Cell volume	1501.9 ± 0.17 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections	0.0767
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	0.9512
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4121284.cif
107474	2014-03-19	cif/ Adding structures of 4121284 via cif-deposit CGI script.	4121284.cif