Crystallography Open Database

Information card for entry 4114164

Preview

Coordinates	4114164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C105 H59 Cl2 N8 Ni2
Calculated formula	C50.25 H26.925 Cl N4 Ni
Title of publication	Ambient Temperature Activation of Haloporphyrinic-Enediynes: Electronic Contributions to Bergman Cycloaromatization
Authors of publication	Mahendra Nath; John C. Huffman; Jeffrey M. Zaleski
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11484 - 11485
a	7.3867 ± 0.0006 Å
b	27.458 ± 0.002 Å
c	36.005 ± 0.003 Å
α	90°
β	95.371 ± 0.005°
γ	90°
Cell volume	7270.6 ± 1 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1022
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.191
Weighted residual factors for all reflections included in the refinement	0.2123
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114164.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114164.cif
67447	2012-09-26	cif/ Adding structures of 4114164 via cif-deposit CGI script.	4114164.cif