Crystallography Open Database

Information card for entry 1529299

Preview

Coordinates	1529299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H68 N6 O9
Calculated formula	C43 H67 N6 O9
SMILES	Oc1c(C(=O)[O-])cc(NC(=O)NC(C)(C)c2cccc(c2)C(NC(=O)Nc2ccc(O)c(c2)C(=O)[O-])(C)C)cc1.OCCC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	Fluorescent carbon dot‒molecular salt hydrogels
Authors of publication	Cayuela, Angelina; Kennedy, Stuart R.; Soriano, M. Laura; Jones, Christopher D.; Valcárcel, Miguel; Steed, Jonathan W.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6139
a	8.3147 ± 0.0006 Å
b	19.2037 ± 0.0013 Å
c	14.1567 ± 0.001 Å
α	90°
β	102.128 ± 0.002°
γ	90°
Cell volume	2210 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0695
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
170980 (current)	2015-12-09	cif/ Updating files of 1529299 Original log message: Adding full bibliography for 1529299.cif.	1529299.cif
152625	2015-07-30	cif/ Adding structures of 1529299 via cif-deposit CGI script.	1529299.cif