Crystallography Open Database

Information card for entry 7241957

7241956 << 7241957 >> 7241958

Preview

Coordinates	7241957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H33 N5 O7 S
Calculated formula	C24 H33 N5 O7 S
SMILES	C1(=O)C(=CN(c2c1cnc(N1CC[NH2+]CC1)n2)CC)C(=O)O.C([C@@]12C(=O)C[C@@H](CC1)C2(C)C)S(=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	6.7041 ± 0.0008 Å
b	11.8458 ± 0.001 Å
c	30.358 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2410.9 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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.	7241957.cif
260127	2020-12-24	cif/ Adding structures of 7241957, 7241958, 7241959, 7241960, 7241961, 7241962 via cif-deposit CGI script.	7241957.cif