Crystallography Open Database

Information card for entry 4317156

Preview

Coordinates	4317156.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(TPP)(Hdmpz)
Formula	C49 H36 Fe N6
Calculated formula	C49 H36 Fe N6
Title of publication	Electronic Configuration of Five-Coordinate High-Spin Pyrazole-Ligated Iron(II) Porphyrinates
Authors of publication	Chuanjiang Hu; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10984 - 10991
a	11.3032 ± 0.0002 Å
b	30.8656 ± 0.0006 Å
c	11.7462 ± 0.0002 Å
α	90°
β	105.358 ± 0.001°
γ	90°
Cell volume	3951.67 ± 0.13 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4317156.html