Crystallography Open Database

Information card for entry 7160315

Preview

Coordinates	7160315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H78 Ca3 Cl6 N6 O36 S12
Calculated formula	C90 H78 Ca3 Cl6 N6 O36 S12
Title of publication	ESIPT fluorescence turn-on sensors for detection of short chain inorganic polyphosphate in water.
Authors of publication	Roy, Subhra Kanti; Moser, Sandra; Dürr-Mayer, Tobias; Hinkelmann, Rahel; Jessen, Henning J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	6
Pages of publication	1373 - 1379
a	15.316 ± 0.004 Å
b	18.777 ± 0.006 Å
c	21.258 ± 0.006 Å
α	104.191 ± 0.007°
β	108.995 ± 0.012°
γ	106.901 ± 0.009°
Cell volume	5126 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1101
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
299099 (current)	2025-04-05	cif/ Updating files of 7160315, 7160316 Original log message: Adding full bibliography for 7160315--7160316.cif.	7160315.cif
297022	2025-01-01	cif/ Adding structures of 7160315, 7160316 via cif-deposit CGI script.	7160315.cif