Crystallography Open Database

Information card for entry 2243746

Preview

Coordinates	2243746.cif
Structure factors	2243746.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-<i>tert</i>-butyl <i>N</i>,<i>N</i>'-{[13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexaazapentacyclo[25.3.1.1^5,8^.1^12,16^.1^20,23^]tetratriaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetradecaene-14,29-diyl]bis(methylene)}dicarbamate methanol disolvate
Formula	C54 H80 N8 O6
Calculated formula	C54 H80 N8 O6
SMILES	C(=O)(OC(C)(C)C)NCc1c(c2c(c(c1CC)CN=Cc1[nH]c(C=NCc3c(c(c(c(c3CC)CN=Cc3[nH]c(C=NC2)cc3)CC)CNC(=O)OC(C)(C)C)CC)cc1)CC)CC.CO.CO
Title of publication	Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms
Authors of publication	Amrhein, Felix; Schwarzer, Anke; Mazik, Monika
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	3
Pages of publication	233 - 236
a	13.8395 ± 0.0009 Å
b	20.0443 ± 0.0019 Å
c	9.6347 ± 0.0009 Å
α	90°
β	102.8 ± 0.003°
γ	90°
Cell volume	2606.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
261821 (current)	2021-02-06	cif/ hkl/ Adding structures of 2243746 via cif-deposit CGI script.	2243746.cif 2243746.hkl