Crystallography Open Database

Information card for entry 4026900

Preview

Structure parameters

Formula	C66 H98 Cl6 N8 O4
Calculated formula	C66 H98 Cl6 N8 O4
Title of publication	Substituted Diazatetracyclo[4.4.0.13,10.15,8]dodecanes as Stable Caged Proton Sponges
Authors of publication	Juraj Galeta; Milan Potáček
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1010 - 1017
a	12.5909 ± 0.0005 Å
b	16.0545 ± 0.0006 Å
c	16.6187 ± 0.0006 Å
α	81.534 ± 0.003°
β	74.721 ± 0.003°
γ	80.6 ± 0.003°
Cell volume	3177.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1119
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026900.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026900.cif
80958	2013-04-11	cif/ Adding structures of 4026900 via cif-deposit CGI script.	4026900.cif