Crystallography Open Database

Information card for entry 7241241

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Structure parameters

Formula	C75 H77 N O8 S4
Calculated formula	C75 H77 N O8 S4
SMILES	S1c2c(c(Sc3c(c(Sc4c(c(Sc5c(c1cc(c5)C(C)(C)C)OCC(=O)c1ccccc1)cc(c4)C(C)(C)C)OCC(=O)c1ccccc1)cc(c3)C(C)(C)C)OCC(=O)c1ccccc1)cc(c2)C(C)(C)C)OCC(=O)c1ccccc1.C(#N)CC
Title of publication	Smart control of calixarene polymorphic states
Authors of publication	Gabdulkhaev, Mukhammet Nafisovich; Ziganshin, Marat; Buzyurov, Aleksey V.; Schick, Christoph; Solovieva, Svetlana; Popova, Elena; Gubaidullin, Aidar Timergalievich; Gorbatchuk, Valery
Journal of publication	CrystEngComm
Year of publication	2020
a	14.764 ± 0.003 Å
b	14.966 ± 0.003 Å
c	16.677 ± 0.004 Å
α	67.348 ± 0.007°
β	79.935 ± 0.007°
γ	78.053 ± 0.009°
Cell volume	3308.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1783
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241241.cif
256444	2020-09-16	cif/ Adding structures of 7241241, 7241242, 7241243, 7241244 via cif-deposit CGI script.	7241241.cif