Crystallography Open Database

Information card for entry 7158292

Preview

Coordinates	7158292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 N6 O9
Calculated formula	C16 H26 N6 O9
SMILES	O=C(NCCO)c1nc(C(=O)NCCO)c(nc1C(=O)NCCO)C(=O)NCCO.O
Title of publication	Hydrophilic and hydrophobic carboxamide pincers as anion hosts.
Authors of publication	Lohrman, Jessica; Pramanik, Subhamay; Kaur, Sandeep; Telikepalli, Hanumaiah; Day, Victor W.; Bowman-James, Kristin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	39
Pages of publication	8516 - 8520
a	8.7091 ± 0.0006 Å
b	24.6511 ± 0.0016 Å
c	9.7352 ± 0.0007 Å
α	90°
β	94.492 ± 0.003°
γ	90°
Cell volume	2083.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0561
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270506 (current)	2021-11-06	cif/ Updating files of 7158292, 7158293, 7158294 Original log message: Adding full bibliography for 7158292--7158294.cif.	7158292.cif
269080	2021-09-10	cif/ Adding structures of 7158292, 7158293, 7158294 via cif-deposit CGI script.	7158292.cif