Crystallography Open Database

Information card for entry 4315617

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Structure parameters

Common name	Ni(NapTMTAA).2benzene
Formula	C42 H38 N4 Ni
Calculated formula	C42 H38 N4 Ni
Title of publication	New Tetraazaannulene Hosts for Fullerenes
Authors of publication	Jimmy U. Franco; Justin C. Hammons; Daniel Rios; Marilyn M. Olmstead
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5120 - 5125
a	26.147 ± 0.0016 Å
b	21.2466 ± 0.0016 Å
c	23.8863 ± 0.0015 Å
α	90°
β	95.371 ± 0.003°
γ	90°
Cell volume	13211.4 ± 1.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4315617.cif
179236	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/56.	4315617.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315617.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315617.cif
8773	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315617 via cif-deposit CGI script.	4315617.cif