Crystallography Open Database

Information card for entry 4112796

Preview

Coordinates	4112796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H54 B Fe4
Calculated formula	C53 H54 B Fe4
SMILES	[Fe]12345678([Fe]9%10%11%12%13%14([CH]%152[Fe]2%16%17%18%191([CH]9%15[Fe]19%15%20%21([CH]3%10[C]421C)[c]1(C)[cH]9[cH]%15[cH]%20[cH]%211)[c]1([cH]%19[cH]%18[cH]%17[cH]%161)C)[c]1([cH]%14[cH]%13[cH]%12[cH]%111)C)[c]1([cH]8[cH]7[cH]6[cH]51)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	10.1333 ± 0.0003 Å
b	13.052 ± 0.0003 Å
c	16.0867 ± 0.0006 Å
α	97.6408 ± 0.0008°
β	95.5324 ± 0.0008°
γ	94.054 ± 0.001°
Cell volume	2091.38 ± 0.11 Å³
Cell temperature	150.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.2978
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	4112796.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112796.cif
65211	2012-09-05	cif/ Adding structures of 4112796 via cif-deposit CGI script.	4112796.cif