Crystallography Open Database

Information card for entry 2243514

Preview

Coordinates	2243514.cif
Structure factors	2243514.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(5-Bromo-1,10-πhenanthroline-κ^2^<i>N</i>,<i>N</i>')bis[dihydrobis(pyrazol-1-yl)borato-κ^2^<i>N</i>^2^,<i>N</i>^2'^]iron(II) toluene disolvate
Formula	C31 H31 B2 Br Fe N10
Calculated formula	C27.5 H27 B2 Br Fe N10
SMILES	[Fe]123([n]4n(ccc4)[BH2]n4[n]1ccc4)([n]1n(ccc1)[BH2]n1[n]2ccc1)[n]1cccc2c(cc4ccc[n]3c4c12)Br.c1(ccccc1)C
Title of publication	Crystal structure of bis(5-bromo-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis[dihydrobis(pyrazol-1-yl)borato-κ^2^<i>N</i>^2^,<i>N</i>^2'^]iron(II) toluene disolvate
Authors of publication	Ossinger, Sascha; Näther, Christian; Tuczek, Felix
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	8
Pages of publication	1398 - 1402
a	10.5035 ± 0.0004 Å
b	15.2782 ± 0.0005 Å
c	20.9003 ± 0.0007 Å
α	80.266 ± 0.003°
β	86.443 ± 0.003°
γ	78.066 ± 0.003°
Cell volume	3233 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
254727 (current)	2020-08-01	cif/ hkl/ Adding structures of 2243514 via cif-deposit CGI script.	2243514.cif 2243514.hkl