Crystallography Open Database

Information card for entry 4085612

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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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4085612.cif
178745	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