Crystallography Open Database

Information card for entry 7028882

Preview

Coordinates	7028882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H58 B2 Fe2 N4
Calculated formula	C42 H58 B2 Fe2 N4
Title of publication	Ferrocenyl pyrazaboles: design, synthesis, structure, and properties.
Authors of publication	Misra, Rajneesh; Jadhav, Thaksen; Mobin, Shaikh M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	5
Pages of publication	2013 - 2022
a	11.2575 ± 0.0005 Å
b	12.755 ± 0.0003 Å
c	15.5389 ± 0.0005 Å
α	103.893 ± 0.002°
β	109.461 ± 0.003°
γ	97.674 ± 0.003°
Cell volume	1985.85 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
179994 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/88.	7028882.cif
105454	2014-03-12	cif/ Adding structures of 7028882, 7028883, 7028884 via cif-deposit CGI script.	7028882.cif