Crystallography Open Database

Information card for entry 4034631

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Structure parameters

Formula	C39 H54 N4 O Si2
Calculated formula	C39 H54 N4 O Si2
SMILES	c12C(c3ccc([C@](c4ccc([nH]4)C(c4ccc([C@](c([nH]2)cc1)(C#C[Si](C)(C)C)C)[nH]4)(C)C)(C#C[Si](C)(C)C)C)[nH]3)(C)C.C(=O)(C)C
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	10.509 ± 0.002 Å
b	14.05 ± 0.003 Å
c	14.974 ± 0.003 Å
α	69.53 ± 0.03°
β	87.69 ± 0.03°
γ	81.67 ± 0.03°
Cell volume	2049.3 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.2227
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.63 Å
Diffraction radiation type	synchrotron
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.	4034631.cif
223108	2019-11-04	cif/ Adding structures of 4034631 via cif-deposit CGI script.	4034631.cif