Crystallography Open Database

Information card for entry 4108779

Preview

Coordinates	4108779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126.66 H143.32 Cl4.02 N8.66 Ni2 O4
Calculated formula	C126.662 H143.322 Cl4.026 N8.66 Ni2 O4
Title of publication	Synthesis of Directly and Doubly Linked Dioxoisobacteriochlorin Dimers
Authors of publication	Satoru Hiroto; Ichiro Hisaki; Hiroshi Shinokubo; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16172 - 16173
a	13.188 ± 0.005 Å
b	14.388 ± 0.005 Å
c	16.656 ± 0.007 Å
α	66.993 ± 0.012°
β	86.554 ± 0.014°
γ	78.472 ± 0.012°
Cell volume	2849.8 ± 1.9 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1517
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.219
Weighted residual factors for all reflections included in the refinement	0.2661
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178833 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87.	4108779.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108779.cif
57149	2012-05-17	cif/ Adding structures of 4108779 via cif-deposit CGI script.	4108779.cif