Crystallography Open Database

Information card for entry 4064899

Preview

Coordinates	4064899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H102 Cl2 F12 Ir6 N8 O12 S4
Calculated formula	C80 H102 Cl2 F12 Ir6 N8 O12 S4
SMILES	[Ir]12345(c6[n]7[Ir]89%10%11([n]%12c1c[n]([Ir]1%13%14%15([n]%16cc%17[Ir]%18%19%20%21(c%22[n]([Ir]%23%24%25%26([n]%17cc%16)[c]%16([c]%23([c]%24([c]%25([c]%26%16C)C)C)C)C)cc[n]([Ir]%16%17%23%24([n](c6)cc7)(Cl)[c]6([c]%16([c]%17([c]%23([c]%246C)C)C)C)C)c%22)[c]6([c]%18([c]%19([c]%20([c]%216C)C)C)C)C)(Cl)[c]6([c]1([c]%13([c]%14([c]%156C)C)C)C)C)cc%12)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
Title of publication	Discrete Iridamacrocycle Formation via C‒H Activation of an N-Heterocycle
Authors of publication	Yu, Wei-Bin; Lin, Yue-Jian; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	14
Pages of publication	3905
a	15.821 ± 0.006 Å
b	31.134 ± 0.012 Å
c	21.92 ± 0.008 Å
α	90°
β	109.851 ± 0.005°
γ	90°
Cell volume	10156 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.1049
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	0.844
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178542 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/48.	4064899.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064899.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064899.cif
33082	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064899 via cif-deposit CGI script.	4064899.cif