Crystallography Open Database

Information card for entry 7241959

7241958 << 7241959 >> 7241960

Preview

Coordinates	7241959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N5 O7
Calculated formula	C16 H19 N5 O7
SMILES	C1(=O)C(=CN(c2c1cnc(N1CC[NH2+]CC1)n2)CC)C(=O)O.C(=O)(C(=O)[O-])O
Title of publication	From pipemidic acid molecular salts to metal complexes and BioMOFs using mechanochemistry
Authors of publication	Zábranský, Martin; Alves, Paula C.; Bravo, Catarina; Duarte, M. Teresa; André, Vânia
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	5
Pages of publication	1099 - 1109
a	9.8463 ± 0.0008 Å
b	9.3601 ± 0.0007 Å
c	18.1965 ± 0.0012 Å
α	90°
β	91.888 ± 0.003°
γ	90°
Cell volume	1676.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0694
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262570 (current)	2021-03-05	cif/ Updating files of 7241957, 7241958, 7241959, 7241960, 7241961, 7241962 Original log message: Adding full bibliography for 7241957--7241962.cif.	7241959.cif
260127	2020-12-24	cif/ Adding structures of 7241957, 7241958, 7241959, 7241960, 7241961, 7241962 via cif-deposit CGI script.	7241959.cif