Crystallography Open Database

Information card for entry 7246827

Preview

Coordinates	7246827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H23 Br N2 O4 S2
Calculated formula	C30 H23 Br N2 O4 S2
Title of publication	Forced topochemistry of a solid-state Diels–Alder reaction by encapsulation in epoxy glue
Authors of publication	Lau, T. A.; Khorasani, S.; Fernandes, M. A.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	28
Pages of publication	3988 - 3997
a	11.5018 ± 0.0005 Å
b	11.936 ± 0.0005 Å
c	11.9547 ± 0.0005 Å
α	63.482 ± 0.001°
β	78.39 ± 0.002°
γ	62.15 ± 0.001°
Cell volume	1298.39 ± 0.1 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7246827.html