Crystallography Open Database

Information card for entry 4506131

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Structure parameters

Formula	C42 H72 I14 N4 O12 Rb2
Calculated formula	C42 H72 I14 N4 O12 Rb2
SMILES	[I-].IC(=C(I)I)I.[Rb]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.C(=C(I)I)(I)I.C(=C(I)I)(I)I.[Rb]1234567[O]8CC[O]1CC[N]21CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.[I-]
Title of publication	Computational and Crystallographic Studies of Pseudo-Polyhalides
Authors of publication	Walsh, Rosa D.; Smith, Jessica M.; Hanks, Timothy W.; Pennington, William T.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	6
Pages of publication	2759
a	12.205 ± 0.0005 Å
b	12.205 ± 0.0005 Å
c	43.361 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	5593.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1551
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

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