Crystallography Open Database

Information card for entry 7113464

Preview

Coordinates	7113464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H59 Cl2 N4 Ni O3.5
Calculated formula	C62 H54 Cl2 N4 Ni O3.5
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	18.426 ± 0.013 Å
b	13.713 ± 0.013 Å
c	23.955 ± 0.019 Å
α	90°
β	101.9 ± 0.04°
γ	90°
Cell volume	5923 ± 8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.192
Residual factor for significantly intense reflections	0.13
Weighted residual factors for significantly intense reflections	0.331
Weighted residual factors for all reflections included in the refinement	0.37
Goodness-of-fit parameter for all reflections included in the refinement	1.25
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104786
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.	7113464.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.	7113464.cif
115078	2014-06-02	cif/ Adding structures of 7113464, 7113465 via cif-deposit CGI script.	7113464.cif