Crystallography Open Database

Information card for entry 4121604

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Structure parameters

Formula	C10 H21 N2 O0.5
Calculated formula	C10 H21 N2 O0.5
SMILES	N1[C@H](CC[C@H]2N[C@H](CC[C@@H]12)C)C.O.N1[C@@H](CC[C@@H]2N[C@@H](CC[C@H]12)C)C
Title of publication	Homogeneous perdehydrogenation and perhydrogenation of fused bicyclic N-heterocycles catalyzed by iridium complexes bearing a functional bipyridonate ligand.
Authors of publication	Fujita, Ken-Ichi; Tanaka, Yui; Kobayashi, Masato; Yamaguchi, Ryohei
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4829 - 4832
a	22.675 ± 0.003 Å
b	6.1256 ± 0.0009 Å
c	16.5599 ± 0.0018 Å
α	90°
β	113.194 ± 0.003°
γ	90°
Cell volume	2114.2 ± 0.5 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 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 significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4121604.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.	4121604.cif
109089	2014-04-08	cif/ Adding structures of 4121604 via cif-deposit CGI script.	4121604.cif