Crystallography Open Database

Information card for entry 7119596

7119595 << 7119596 >> 7119597

Preview

Coordinates	7119596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 B2 Br In N4
Calculated formula	C52 H72 B2 Br In N4
SMILES	[In](Br)(B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Boryl substituted group 13 metallylenes: complexes with an iron carbonyl fragment.
Authors of publication	Dange, Deepak; Sindlinger, Christian P.; Aldridge, Simon; Jones, Cameron
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	53
Journal issue	1
Pages of publication	149 - 152
a	12.5003 ± 0.0004 Å
b	21.3651 ± 0.0008 Å
c	19.663 ± 0.0007 Å
α	90°
β	93.175 ± 0.003°
γ	90°
Cell volume	5243.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
191439 (current)	2017-02-04	cif/ Adding structures of 7119596 via cif-deposit CGI script.	7119596.cif