Crystallography Open Database

Information card for entry 4346671

Preview

Coordinates	4346671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.8 H20 Br2 F10 Ir N4 O0.2 P
Calculated formula	C32.8 H20 Br2 F10 Ir N4 O0.2 P
SMILES	c1c(ccc2c3ccc(Br)c[n]3[Ir]34([n]12)([n]1ccccc1c1c(F)cc(F)cc31)[n]1ccccc1c1c(F)cc(F)cc41)Br.O(CC)CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Molecular Tectonics: Design of Enantiopure Luminescent Heterometallic Ir(III)-Cd(II) Coordination Network.
Authors of publication	Xu, Chaojie; Guenet, Aurélie; Kyritsakas, Nathalie; Planeix, Jean-Marc; Hosseini, Mir Wais
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	21
Pages of publication	10429 - 10439
a	21.6255 ± 0.0005 Å
b	25.9383 ± 0.0006 Å
c	39.2268 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	22003.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4346671.cif
231913	2019-11-23	cif/ Adding structures of 4346670, 4346671, 4346672, 4346673 via cif-deposit CGI script.	4346671.cif