Crystallography Open Database

Information card for entry 1513284

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Structure parameters

Formula	C79 H66 B2 Cl2 F8 Rh2
Calculated formula	C79 H66 B2 Cl2 F8 Rh2
SMILES	[Rh]12345678([c]9([cH]1[cH]2[cH]3[cH]4[cH]59)[B](c1ccccc1)(c1ccccc1)c1ccccc1)[C]1(=[CH]6C2([CH]7=[C]8(C1c1c2c(F)c(F)c(F)c1F)C)C)C.ClCCl
Title of publication	Polymerization of Phenylacetylenes with Rhodium Zwitterionic Complexes: Enhanced Catalytic Activity by π-Acidic Diene Ligands
Authors of publication	Onishi, Naoya; Shiotsuki, Masashi; Sanda, Fumio; Masuda, Toshio
Journal of publication	Macromolecules
Year of publication	2009
Journal volume	42
Journal issue	12
Pages of publication	4071
a	10.738 ± 0.003 Å
b	17.678 ± 0.005 Å
c	18.571 ± 0.005 Å
α	70.184 ± 0.007°
β	80.176 ± 0.011°
γ	81.192 ± 0.011°
Cell volume	3250.6 ± 1.6 Å³
Cell temperature	143.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0498
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513284.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513284.cif
99205	2014-01-30	cif/ Adding structures of 1513284 via cif-deposit CGI script.	1513284.cif