Crystallography Open Database

Information card for entry 7244878

Preview

Coordinates	7244878.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(4-amino-N-ethylbenzamide)ammonium bromide
Formula	C27 H35 Br2 N7 O7
Calculated formula	C27 H35 Br2 N7 O7
SMILES	[Br-].C([NH+](CCNC(=O)c1ccc([NH3+])cc1)CCNC(=O)c1ccc(N)cc1)CNC(=O)c1ccc(N)cc1.[Br-].O.O.O.O
Title of publication	Structure directing roles of weak noncovalent interactions and charge-assisted hydrogen bonds in the self-assembly of solvated podands: Example of an anion-assisted dimeric water capsule
Authors of publication	Dey, Sandeep Kumar; Harmalkar, Sarvesh S.; Yadav, Rahul K. H. O.; Lama, Prem; Das, Gopal
Journal of publication	CrystEngComm
Year of publication	2022
a	7.4743 ± 0.0005 Å
b	26.063 ± 0.002 Å
c	16.587 ± 0.0011 Å
α	90°
β	93.174 ± 0.003°
γ	90°
Cell volume	3226.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1582
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
274811 (current)	2022-05-03	cif/ Adding structures of 7244875, 7244876, 7244877, 7244878 via cif-deposit CGI script.	7244878.cif