Crystallography Open Database

Information card for entry 7242786

Preview

Coordinates	7242786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 N5 O2
Calculated formula	C22 H25 N5 O2
SMILES	O=C1NC2(NC(=O)N(C2(N1CC)c1ccccc1)CC)c1ccccc1.N#CC
Title of publication	Self-organization of 1,6-dialkyl-3a,6a-diphenylglycolurils in the crystalline state
Authors of publication	Karnoukhova, Valentina A.; Baranov, Vladimir V.; Vologzhanina, Anna V.; Kravchenko, Angelina N.; Fedyanin, Ivan V.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	24
Pages of publication	4312 - 4319
a	12.6677 ± 0.0014 Å
b	9.9394 ± 0.0011 Å
c	16.7019 ± 0.0018 Å
α	90°
β	101.334 ± 0.002°
γ	90°
Cell volume	2061.9 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0756
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
267105 (current)	2021-07-05	cif/ Updating files of 7242772, 7242773, 7242774, 7242775, 7242776, 7242777, 7242778, 7242779, 7242780, 7242781, 7242782, 7242783, 7242784, 7242785, 7242786, 7242787 Original log message: Adding full bibliography for 7242772--7242787.cif.	7242786.cif
265049	2021-05-08	cif/ Adding structures of 7242772, 7242773, 7242774, 7242775, 7242776, 7242777, 7242778, 7242779, 7242780, 7242781, 7242782, 7242783, 7242784, 7242785, 7242786, 7242787 via cif-deposit CGI script.	7242786.cif