Crystallography Open Database

Information card for entry 7720229

7720228 << 7720229 >> 7720230

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Coordinates	7720229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H70 N2 O6 Se2
Calculated formula	C62 H70 N2 O6 Se2
Title of publication	Chalcogen bond-driven self-assembly of 4-tert-butylcalix[4]arene-ebselen conjugate
Authors of publication	Ravi, Rajkumar; Raju, Saravanan; Butcher, Raymond J.; Karuthapandi, Selvakumar
Journal of publication	Dalton Transactions
Year of publication	2026
a	44.516 ± 0.009 Å
b	12.701 ± 0.002 Å
c	21.17 ± 0.004 Å
α	90°
β	103.955 ± 0.007°
γ	90°
Cell volume	11616 ± 4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2165
Weighted residual factors for all reflections included in the refinement	0.2672
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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