Crystallography Open Database

Information card for entry 7249422

Preview

Coordinates	7249422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.43 H40.29 Br2 N6 O2.72 S0.71
Calculated formula	C43.432 H40.296 Br2 N6 O2.716 S0.716
Title of publication	Examination of photoinduced radicals in two crystal forms of triphenylamine bis-urea macrocycles
Authors of publication	Islam, Md Faizul; Wijesekera, Gamage Isuri P.; Sindt, Ammon J.; Smith, Mark D.; Shimizu, Linda S.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	42
Pages of publication	6025 - 6033
a	15.878 ± 0.002 Å
b	4.6413 ± 0.0006 Å
c	26.735 ± 0.003 Å
α	90°
β	99.584 ± 0.003°
γ	90°
Cell volume	1942.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0823
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.222
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296460 (current)	2024-12-06	cif/ Updating files of 7249420, 7249421, 7249422 Original log message: Adding full bibliography for 7249420--7249422.cif.	7249422.cif
295025	2024-10-04	cif/ Adding structures of 7249420, 7249421, 7249422 via cif-deposit CGI script.	7249422.cif