Crystallography Open Database

Information card for entry 2022515

2022514 << 2022515 >> 2022516

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Structure parameters

Common name	Trioxazolo[2^3^]metacyclophane
Chemical name	Trioxazolo[2^3^]metacyclophane
Formula	C27 H15 N3 O3
Calculated formula	C27 H15 N3 O3
SMILES	o1cnc2c1c1cccc(c1)c1ncoc1c1cccc(c1)c1ncoc1c1cccc2c1
Title of publication	Trioxazolo[2^3^]metacyclophane: synthesis, structural analysis, and optical properties
Authors of publication	Yu, Hao; Gray, Danielle L.; Woods, Toby J.; Moore, Jeffrey S.
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	2
a	14.1863 ± 0.0004 Å
b	7.4446 ± 0.0002 Å
c	18.338 ± 0.0005 Å
α	90°
β	90.3606 ± 0.001°
γ	90°
Cell volume	1936.66 ± 0.09 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	0.0454
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
272122 (current)	2022-01-19	cif/ hkl/ Adding structures of 2022515 via cif-deposit CGI script.	2022515.cif 2022515.hkl