Crystallography Open Database

Information card for entry 4121283

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Structure parameters

Formula	C63.5 H76.5 N7 O9 P1.5
Calculated formula	C63.5 H76.5 N7 O9 P1.5
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	14.554 ± 0.008 Å
b	19.781 ± 0.011 Å
c	21.193 ± 0.013 Å
α	90°
β	109.237 ± 0.01°
γ	90°
Cell volume	5761 ± 6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.0792
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121283.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121283.cif
107473	2014-03-19	cif/ Adding structures of 4121283 via cif-deposit CGI script.	4121283.cif