Crystallography Open Database

Information card for entry 4106140

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Structure parameters

Formula	C61 H72 Mg2 N8 O2
Calculated formula	C61 H72 Mg2 N8 O2
Title of publication	Encapsulation of a Magnesium Hydroxide Cubane by a Bowl-Shaped Polypyrrolic Schiff Base Macrocycle
Authors of publication	James W. Leeland; Fraser J. White; Jason B. Love
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7320 - 7323
a	14.4995 ± 0.0007 Å
b	17.405 ± 0.0011 Å
c	21.6522 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5464.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106140.cif
178807	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106140.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106140.cif
52931	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106140 via cif-deposit CGI script.	4106140.cif