Crystallography Open Database

Information card for entry 4114162

Preview

Coordinates	4114162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H38 I2 N4 Ni
Calculated formula	C58.56 H25 I2 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	12.973 ± 0.0007 Å
b	19.9685 ± 0.0013 Å
c	35.238 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	9128.5 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.2307
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.748
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.	4114162.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114162.cif
67445	2012-09-26	cif/ Adding structures of 4114162 via cif-deposit CGI script.	4114162.cif