Crystallography Open Database

Information card for entry 4310890

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Structure parameters

Formula	C62 H62 O4 P2
Calculated formula	C62 H62 O4 P2
SMILES	P(CCOc1c2Cc3c(c(ccc3)Cc3cccc(Cc4c(c(ccc4)Cc1ccc2)OCCC)c3OCCP(c1ccccc1)c1ccccc1)OCCC)(c1ccccc1)c1ccccc1
Title of publication	Metallic Macrocycle with a 1,3-Alternate Calix[4]arene Phosphorus Ligand
Authors of publication	Sanghoon Kim; Jong Seung Kim; Ok Jae Shon; Shim Sung Lee; Ki-Min Park; Sang Ook Kang; Jaejung Ko
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2906 - 2913
a	20.0299 ± 0.0018 Å
b	16.2113 ± 0.0015 Å
c	18.4857 ± 0.0016 Å
α	90°
β	120.196 ± 0.002°
γ	90°
Cell volume	5188 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1724
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4310890.cif
179147	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/08.	4310890.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310890.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310890.cif
2382	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310890 via cif-deposit CGI script.	4310890.cif