Crystallography Open Database

Information card for entry 7101887

Preview

Coordinates	7101887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H51 I Mn N4
Calculated formula	C47 H51 I Mn N4
SMILES	C12C(=C(C3=C(c4c(c(c5c6c(c(c7C(=C8C(=C(C(=C1)N8[Mn](I)([N]=23)(n45)n67)CC)CC)c1ccccc1)CC)CC)CC)CC)c1ccccc1)CC)CC
Title of publication	Iodomanganesecorrole - a stable Mn IV -I species.
Authors of publication	Bröring, Martin; Hell, Christian; Brandt, Carsten D
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	18
Pages of publication	1861 - 1862
a	10.828 ± 0.0009 Å
b	13.8006 ± 0.0011 Å
c	14.7237 ± 0.0011 Å
α	82.033 ± 0.001°
β	79.093 ± 0.001°
γ	67.676 ± 0.001°
Cell volume	1993.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0355
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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