Crystallography Open Database

Information card for entry 7159129

Preview

Coordinates	7159129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H54 N10 O2
Calculated formula	C46 H54 N10 O2
SMILES	O=CN(C)C.N(=N/c1c(nc(nc1c1c(C)cccc1C)N)c1c(C)cccc1C)\c1c(nc(nc1c1c(cccc1C)C)N)c1c(C)cccc1C.O=CN(C)C
Title of publication	Azo-tagged C4N4 fluorophores: unusual overcrowded structures and their application to fluorescent imaging.
Authors of publication	Kohei, Miki; Takizawa, Naoki; Tsutsumi, Ryosuke; Xu, Wei; Kumagai, Naoya
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	14
Pages of publication	2889 - 2893
a	11.8372 ± 0.0001 Å
b	23.7847 ± 0.0002 Å
c	15.4728 ± 0.0001 Å
α	90°
β	102.643 ± 0.001°
γ	90°
Cell volume	4250.65 ± 0.06 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283456 (current)	2023-05-05	cif/ Updating files of 7159126, 7159127, 7159128, 7159129 Original log message: Adding full bibliography for 7159126--7159129.cif.	7159129.cif
280685	2023-01-31	cif/ Adding structures of 7159126, 7159127, 7159128, 7159129 via cif-deposit CGI script.	7159129.cif