Crystallography Open Database

Information card for entry 4034630

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Structure parameters

Formula	C31 H34 Cl2 N4
Calculated formula	C31 H34 Cl2 N4
SMILES	c12[C@](c3[nH]c(C(c4ccc([C@](c5ccc([nH]5)C(c(cc1)[nH]2)(C)C)(C#C)C)[nH]4)(C)C)cc3)(C#C)C.C(Cl)Cl
Title of publication	meso-Bis(ethynyl) Versus meso-Bis(aryl) Calix[4]pyrroles: Dimensionally Well-Modulated Receptors That Can Regulate the Anion Binding Domains.
Authors of publication	Dutta, Ranjan; Samala, Srinivas; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6851 - 6857
a	10.3734 ± 0.0005 Å
b	10.4862 ± 0.0005 Å
c	16.0455 ± 0.0007 Å
α	71.411 ± 0.002°
β	82.811 ± 0.003°
γ	60.942 ± 0.002°
Cell volume	1445.17 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034630.cif
223107	2019-11-04	cif/ Adding structures of 4034630 via cif-deposit CGI script.	4034630.cif