Crystallography Open Database

Information card for entry 4085612

Preview

Coordinates	4085612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H123 O6 P3
Calculated formula	C108 H123 O6 P3
SMILES	P(c1ccccc1)(c1ccccc1)COc1c2cc(cc1Cc1c(OC)c(Cc3c(OCP(c4ccccc4)c4ccccc4)c(Cc4c(OC)c(Cc5c(OCP(c6ccccc6)c6ccccc6)c(Cc6c(OC)c(C2)cc(c6)C(C)(C)C)cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C
Title of publication	Iridium(I) and Rhodium(I) Cationic Complexes with Triphosphinocalix[6]arene Ligands: Dynamic Motion with Size-Selective Molecular Encapsulation
Authors of publication	Obora, Yasushi; Liu, Yun Kui; Jiang, Li Hong; Takenaka, Kazuhiro; Tokunaga, Makoto; Tsuji, Yasushi
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	1
Pages of publication	4 - 6
a	14.7596 ± 0.0003 Å
b	33.0204 ± 0.0005 Å
c	19.5277 ± 0.0004 Å
α	90°
β	98.6988 ± 0.0005°
γ	90°
Cell volume	9407.7 ± 0.3 Å³
Cell temperature	113.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.425
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
178745 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/56.	4085612.cif
133835	2015-03-12	cif/ Adding structures of 4085612, 4085613 via cif-deposit CGI script.	4085612.cif