Crystallography Open Database

Information card for entry 2023340

2023339 << 2023340 >> 2023341

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Coordinates	2023340.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>anti</i>-4-(1^9^<i>H</i>,5^9^<i>H</i>-3-Aza-1,5(3,9)-dicarbazolacyclooctaphane-3-yl)benzonitrile (host molecule) dichloromethane monosolvate
Chemical name	10-(4-Cyanophenyl)-10,11,22,23-tetrahydro-9<i>H</i>,21<i>H</i>-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-<i>a</i>:5,6-<i>a</i>']diindole dichloromethane monosolvate
Formula	C37 H30 Cl2 N4
Calculated formula	C37 H30 Cl2 N4
Title of publication	Synthesis and crystal structure of anti-10-(4-cyanophenyl)-10,11,22,23-tetrahydro-9H,21H-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-a:5,6-a′]diindole dichloromethane monosolvate
Authors of publication	Kubono, Koji; Tani, Keita; Kashiwagi, Yukiyasu
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	1
Pages of publication	20 - 23
a	9.8527 ± 0.0001 Å
b	28.716 ± 0.0003 Å
c	10.7754 ± 0.0001 Å
α	90°
β	109.085 ± 0.002°
γ	90°
Cell volume	2881.11 ± 0.06 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0374
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297028 (current)	2025-01-01	cif/ Adding structures of 2023340 via cif-deposit CGI script.	2023340.cif