Crystallography Open Database

Information card for entry 1502165

Preview

Coordinates	1502165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 N2 Ni O2
Calculated formula	C38 H54 N2 Ni O2
Title of publication	cis-2,5-Diaminobicyclo[2.2.2]octane, a new scaffold for asymmetric catalysis via salen-metal complexes.
Authors of publication	White, James D.; Shaw, Subrata
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2488 - 2491
a	16.768 ± 0.003 Å
b	20.434 ± 0.003 Å
c	11.1052 ± 0.0018 Å
α	90°
β	107.415 ± 0.003°
γ	90°
Cell volume	3630.6 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0641
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502165.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502165.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502165.cif
35482	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502165 via cif-deposit CGI script.	1502165.cif