Crystallography Open Database

Information card for entry 7247439

Preview

Coordinates	7247439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H15 N5
Calculated formula	C27 H15 N5
Title of publication	Comparing the structures and photophysical properties of two charge transfer co-crystals.
Authors of publication	Abou Taka, Ali; Reynolds, 3rd, Joseph E; Cole-Filipiak, Neil C; Shivanna, Mohana; Yu, Christine J.; Feng, Patrick; Allendorf, Mark D.; Ramasesha, Krupa; Stavila, Vitalie; McCaslin, Laura M.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	40
Pages of publication	27065 - 27074
a	6.7312 ± 0.0003 Å
b	36.6599 ± 0.0013 Å
c	9.515 ± 0.0004 Å
α	90°
β	106.283 ± 0.004°
γ	90°
Cell volume	2253.79 ± 0.17 Å³
Cell temperature	99.95 ± 0.1 K
Ambient diffraction temperature	99.95 ± 0.1 K
Number of distinct elements	3
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	0.1331
Residual factor for significantly intense reflections	0.1237
Weighted residual factors for significantly intense reflections	0.333
Weighted residual factors for all reflections included in the refinement	0.3397
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
287424 (current)	2023-11-06	cif/ Updating files of 7247438, 7247439 Original log message: Adding full bibliography for 7247438--7247439.cif.	7247439.cif
286550	2023-09-27	cif/ Adding structures of 7247438, 7247439 via cif-deposit CGI script.	7247439.cif