Crystallography Open Database

Information card for entry 7248511

Preview

Coordinates	7248511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 I2 O2 S2
Calculated formula	C20 H12 I2 O2 S2
SMILES	IC1=C[C@H]2C3=C(C(=O)c4c(C3=O)cccc4)[C@@H]3C=C(I)S[C@]3([C@@]2(S1)C)C
Title of publication	Crystallographic, spectroscopic, and computational characterization of a diiodonaphthoquinone diarylethene photochrome: halogen bonding and photocrystallography
Authors of publication	Myers, Shea D.; Marr, Zoe Y.; Sency, Jade A.; Mitchell, Travis B.; Benedict, Jason B.; Patel, Dinesh G.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	19
Pages of publication	2510 - 2517
a	11.9319 ± 0.001 Å
b	7.4644 ± 0.0006 Å
c	12.4586 ± 0.001 Å
α	90°
β	117.024 ± 0.002°
γ	90°
Cell volume	988.47 ± 0.14 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
292957 (current)	2024-07-05	cif/ Updating files of 7248510, 7248511 Original log message: Adding full bibliography for 7248510--7248511.cif.	7248511.cif
291336	2024-04-24	cif/ Adding structures of 7248510, 7248511 via cif-deposit CGI script.	7248511.cif