Crystallography Open Database

Information card for entry 4112795

Preview

Coordinates	4112795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 B Br2 F12 Fe2
Calculated formula	C30 H20 B0.5 Br2 F12 Fe2
Title of publication	Stepwise Bromination of Two Acetylene Molecules on a Butterfly-Type Tetrairon Core and Reactivity of the Resulting Bromoacetylene Fragment toward Nucleophiles
Authors of publication	Masato Takano; Masaaki Okazaki; Hiromi Tobita
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9190 - 9191
a	12.4977 ± 0.0007 Å
b	12.4868 ± 0.0005 Å
c	19.579 ± 0.001 Å
α	90°
β	102.338 ± 0.001°
γ	90°
Cell volume	2984.9 ± 0.3 Å³
Cell temperature	150.2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.609
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112795.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112795.cif
65210	2012-09-05	cif/ Adding structures of 4112795 via cif-deposit CGI script.	4112795.cif