Crystallography Open Database

Information card for entry 7112024

7112023 << 7112024 >> 7112025

Preview

Coordinates	7112024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H70 N6 O4 S3
Calculated formula	C49 H70 N6 O4 S3
SMILES	S=C1N2CCN1Cc1c(O)c(cc(c1)C(C)(C)C)CN1C(=S)N(CC1)Cc1c(O)c(cc(c1)C(C)(C)C)CN1C(=S)N(CC1)Cc1c(O)c(cc(c1)C(C)(C)C)C2.CCOCC
Title of publication	Multifarenes: new modular cavitands
Authors of publication	Galit Parvari; Senthilmurugan Annamalai; Iris Borovoi; Helena Chechik; Mark Botoshansky; Doron Pappo; Ehud Keinan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2494
a	12.741 ± 0.001 Å
b	12.741 ± 0.001 Å
c	27.303 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3838.4 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.192
Weighted residual factors for all reflections included in the refinement	0.2091
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112024.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112024.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112024.cif
103350	2014-03-03	cif/ Adding structures of 7112023, 7112024, 7112025 via cif-deposit CGI script.	7112024.cif