Crystallography Open Database

Information card for entry 7056728

Preview

Coordinates	7056728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 N2 O3 Si
Calculated formula	C26 H27.5 N2 O3 Si
SMILES	[Si]123(OCC[N]3(CCO1)CCO2)CCC/N=C/c1c2c3c(ccc4c3c(ccc4)cc2)cc1
Title of publication	First synthesis of pyrene functionalized silatranes for mechanistic insight into their potential anti-parasitic and anti-oxidation activities
Authors of publication	Singh, Gurjaspreet; Singh, Akshpreet; Singh, Jasbhinder; Aulakh, Darpandeep; Wriedt, Mario; Ruiz , Cristóbal Espinosa; Esteban, Maria A.; Sehgal, Rakesh; Goyal, Kapil; Sinha, Shweta
Journal of publication	New Journal of Chemistry
Year of publication	2017
Journal volume	41
Journal issue	24
Pages of publication	15165 - 15172
a	27.649 ± 0.003 Å
b	7.2495 ± 0.0009 Å
c	21.908 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4391.3 ± 0.8 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.2031
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	0.748
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056728.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7056728.cif
202541	2017-11-03	cif/ Adding structures of 7056728 via cif-deposit CGI script.	7056728.cif