Crystallography Open Database

Information card for entry 2206682

2206681 << 2206682 >> 2206683

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Structure parameters

Chemical name	Tris(1,10-phenanthroline)cobalt(II) triiodide
Formula	C36 H24 Co I6 N6
Calculated formula	C36 H24 Co I6 N6
SMILES	c1ccc2c3[n]1[Co]14([n]5cccc6ccc7ccc[n]1c7c56)([n]1cccc5ccc6c([n]4ccc6)c15)[n]1cccc(cc2)c31.[I-](I)I.[I-](I)I
Title of publication	Tris(1,10-phenanthroline)cobalt(II) triiodide
Authors of publication	Tershansy, Meredith A.; Goforth, Andrea M.; Smith, Mark D.; Peterson Jr, LeRoy; Loye, Hans-Conrad zur
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	m1680 - m1681
a	10.4187 ± 0.0005 Å
b	29.5648 ± 0.0013 Å
c	12.9299 ± 0.0006 Å
α	90°
β	93.395 ± 0.001°
γ	90°
Cell volume	3975.8 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.0456
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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