Crystallography Open Database

Information card for entry 1573461

Preview

Coordinates	1573461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H42 N2 O2 S2
Calculated formula	C60 H42 N2 O2 S2
Title of publication	Regio- and diastereoselective synthesis of cyclobutylated phenothiazines <i>via</i> [2 + 2] photocycloaddition: demonstrating wavelength-gated cycloreversion inside live cells.
Authors of publication	Sharangi, Sanhati; Chakraborty, Barsha; Jha, Raushan Kumar; Mandal, Swarnadeep; Koner, Apurba Lal; Kumar, Sangit
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	2
Pages of publication	709 - 720
a	5.9514 ± 0.0019 Å
b	16.6 ± 0.005 Å
c	22.163 ± 0.007 Å
α	90°
β	90.368 ± 0.014°
γ	90°
Cell volume	2189.5 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.235
Residual factor for significantly intense reflections	0.1177
Weighted residual factors for significantly intense reflections	0.2794
Weighted residual factors for all reflections included in the refinement	0.3453
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
298121 (current)	2025-03-04	cif/ Updating files of 1573456, 1573457, 1573458, 1573459, 1573460, 1573461, 1573462, 1573463 Original log message: Adding full bibliography for 1573456--1573463.cif.	1573461.cif
296860	2024-12-14	cif/ Adding structures of 1573456, 1573457, 1573458, 1573459, 1573460, 1573461, 1573462, 1573463 via cif-deposit CGI script.	1573461.cif