Crystallography Open Database

Information card for entry 7027813

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Structure parameters

Formula	C60 H90 N2 O8 P4
Calculated formula	C60 H90 N2 O8 P4
SMILES	P(=O)(COc1c2cc(cc1Cc1c(OCP(=O)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OCP(=O)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OCP(=O)(C)C)c(cc(c1)C(C)(C)C)C2)C(C)(C)C)(C)C.N#CC.N#CC
Title of publication	Lanthanide complexes with a p-tert-butylcalix[4]arene fitted with phosphinoyl pendant arms †
Authors of publication	Le Saulnier, Laetitia; Varbanov, Sabi; Scopelliti, Rosario; Elhabiri, Mourad; Bünzli, Jean-Claude G.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	22
Pages of publication	3919
a	12.717 ± 0.003 Å
b	18.034 ± 0.004 Å
c	26.811 ± 0.005 Å
α	90°
β	102.6 ± 0.03°
γ	90°
Cell volume	6001 ± 2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
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	0.1051
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027813.cif
179984	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/78.	7027813.cif
95823	2014-01-28	cif/ Adding structures of 7027813 via cif-deposit CGI script.	7027813.cif