Crystallography Open Database

Information card for entry 7159509

Preview

Coordinates	7159509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H59 N9 O4
Calculated formula	C54 H59 N9 O4
SMILES	c12[C@](c3[nH]c(C(c4[nH]c([C@](c5[nH]c(C(c([nH]1)cc2)(C)C)cc5)(CCCN1C(=O)c2ccccc2C1=O)C)cc4)(C)C)cc3)(CCCN1C(=O)c2ccccc2C1=O)C.CC#N.N#CC.N#CC
Title of publication	Anion binding and transport with <i>meso</i>-alkyl substituted two-armed calix[4]pyrroles bearing urea and hydroxyl groups.
Authors of publication	Pamuła, Małgorzata; Bulatov, Evgeny; Martínez-Crespo, Luis; Kiesilä, Anniina; Naulapää, Julia; Kalenius, Elina; Helttunen, Kaisa
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	32
Pages of publication	6595 - 6603
a	10.3501 ± 0.0003 Å
b	14.2207 ± 0.0003 Å
c	33.7063 ± 0.0011 Å
α	90°
β	98.456 ± 0.003°
γ	90°
Cell volume	4907.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.1161
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.2049
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286178 (current)	2023-09-05	cif/ Updating files of 7159504, 7159505, 7159506, 7159507, 7159508, 7159509 Original log message: Adding full bibliography for 7159504--7159509.cif.	7159509.cif
285423	2023-08-02	cif/ Adding structures of 7159504, 7159505, 7159506, 7159507, 7159508, 7159509 via cif-deposit CGI script.	7159509.cif