Crystallography Open Database

Information card for entry 1576052

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Coordinates	1576052.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ortho-meta dimer
Chemical name	meta-meta macrocycle
Formula	C H N O
Calculated formula	C2.4 H2.4 N0.32 O0.32
Title of publication	An Order of Magnitude Modulation of Singlet Fission Rates in NDI Cyclophanes by Tuning Inter-chromophoric Electronic Coupling
Authors of publication	Mohanty, Aisworika; Singh, Vijay Pal; Hussain, Ch Mudasar; DEY, MANDIRA; Ghosh, Debashree; Mukhopadhyay, Pritam; Dasgupta, Jyotishman
Journal of publication	Chemical Science
Year of publication	2025
a	8.7657 ± 0.0012 Å
b	12.0705 ± 0.0014 Å
c	12.3241 ± 0.0014 Å
α	97.382 ± 0.005°
β	95.436 ± 0.005°
γ	103.911 ± 0.004°
Cell volume	1244.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.258
Residual factor for significantly intense reflections	0.1955
Weighted residual factors for significantly intense reflections	0.5305
Weighted residual factors for all reflections included in the refinement	0.5732
Goodness-of-fit parameter for all reflections included in the refinement	2.128
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302982 (current)	2025-10-24	cif/ Adding structures of 1576051, 1576052 via cif-deposit CGI script.	1576052.cif