Crystallography Open Database

Information card for entry 7113465

Preview

Coordinates	7113465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H50 N5 Ni O2.5
Calculated formula	C60 H36 N5 Ni O2.5
Title of publication	Benzoylbiliverdins from chemical oxidation of dodeca-substituted porphyrins
Authors of publication	Ongayi, Owendi; Fronczek, Frank R.; Vicente, M. Graça H.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	18
Pages of publication	2298 - 2299
a	16.369 ± 0.007 Å
b	23.96 ± 0.009 Å
c	13.461 ± 0.005 Å
α	90°
β	101.39 ± 0.02°
γ	90°
Cell volume	5175 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.172
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.297
Weighted residual factors for all reflections included in the refinement	0.341
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104787
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210687 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7104786-7104787, 7113464-7113465. Marking entries 7113464-7113465 as duplicates of entries 7104786-7104787.	7113465.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113465.cif
115078	2014-06-02	cif/ Adding structures of 7113464, 7113465 via cif-deposit CGI script.	7113465.cif