Crystallography Open Database

Information card for entry 7247604

Preview

Coordinates	7247604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 N2 O2
Calculated formula	C33 H50 N2 O2
SMILES	Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)/C=N/CCC/N=C/c1cc(C(C)(C)C)cc(c1O)C(C)(C)C
Title of publication	Linker size dependent mechanical properties of di-imine based molecular crystals
Authors of publication	Manoharan, Deepak; Ahmad, Shamim; Tothadi, Srinu; Emmerling, Franziska; Bhattacharya, Biswajit; Ghosh, Soumyajit
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	46
Pages of publication	6416 - 6423
a	10.9128 ± 0.0012 Å
b	10.0522 ± 0.0009 Å
c	29.338 ± 0.003 Å
α	90°
β	90.55 ± 0.004°
γ	90°
Cell volume	3218.2 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.1355
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2487
Weighted residual factors for all reflections included in the refinement	0.3022
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288784 (current)	2024-01-06	cif/ Updating files of 7247601, 7247602, 7247603, 7247604 Original log message: Adding full bibliography for 7247601--7247604.cif.	7247604.cif
287182	2023-11-01	cif/ Adding structures of 7247601, 7247602, 7247603, 7247604 via cif-deposit CGI script.	7247604.cif