Crystallography Open Database

Information card for entry 4111107

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Structure parameters

Formula	C73 H108 Ca2 N4 O4
Calculated formula	C73 H108 Ca2 N4 O4
Title of publication	A Well-Defined Hydrocarbon-Soluble Calcium Hydroxide: Synthesis, Structure, and Reactivity
Authors of publication	Christian Ruspic; Sharanappa Nembenna; Anja Hofmeister; Jörg Magull; Sjoerd Harder; Herbert W. Roesky
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15000 - 15004
a	12.6659 ± 0.0009 Å
b	12.7083 ± 0.0009 Å
c	13.2977 ± 0.001 Å
α	98.423 ± 0.006°
β	113.73 ± 0.005°
γ	110.982 ± 0.006°
Cell volume	1720.6 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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 all reflections	0.1152
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	0.942
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111107.cif
178882	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/11.	4111107.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111107.cif
60631	2012-06-15	cif/ Adding structures of 4111107 via cif-deposit CGI script.	4111107.cif