Crystallography Open Database

Information card for entry 4129225

Preview

Coordinates	4129225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 B2 Fe N12
Calculated formula	C52 H48 B2 Fe N12
SMILES	[B]12(c3ccc(cc3)C#Cc3ccccc3)n3ccc(C)[n]3[Fe]34([n]5n1ccc5C)([n]1c(ccn21)C)[n]1c(ccn1[B](c1ccc(cc1)C#Cc1ccccc1)(n1ccc(C)[n]31)n1ccc(C)[n]41)C
Title of publication	Formation of third generation poly(pyrazolyl)borate ligands from alkyne coupling reactions of Fe[(p-IC6H4)B(3-Rpz)3]2 (R = H, Me; pz = pyrazolyl): pathways toward controlling an iron(II) electronic spin-state crossover.
Authors of publication	Reger, Daniel L.; Gardinier, James R.; Gemmill, William R.; Smith, Mark D.; Shahin, Ahmed M.; Long, Gary J.; Rebbouh, Leila; Grandjean, Fernande
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Journal issue	7
Pages of publication	2303 - 2316
a	25.957 ± 0.0012 Å
b	10.0679 ± 0.0005 Å
c	21.0622 ± 0.001 Å
α	90°
β	120.673 ± 0.001°
γ	90°
Cell volume	4734.2 ± 0.4 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
240007 (current)	2019-11-25	cif/ Adding structures of 4129225 via cif-deposit CGI script.	4129225.cif