Crystallography Open Database

Information card for entry 1568444

Preview

Coordinates	1568444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 Br N O P
Calculated formula	C23 H29 Br N O P
SMILES	[Br-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N(C)C.CC(C)O
Title of publication	Beyond the TPP<sup>+</sup> "gold standard": a new generation mitochondrial delivery vector based on extended PN frameworks.
Authors of publication	Ong, How Chee; Coimbra, João T S; Ramos, Maria J.; Xing, Bengang; Fernandes, Pedro A.; García, Felipe
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	15
Pages of publication	4126 - 4133
a	13.9907 ± 0.0003 Å
b	14.6428 ± 0.0004 Å
c	21.7567 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4457.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
283188 (current)	2023-05-05	cif/ Updating files of 1568442, 1568443, 1568444, 1568445 Original log message: Adding full bibliography for 1568442--1568445.cif.	1568444.cif
280961	2023-02-20	cif/ Adding structures of 1568442, 1568443, 1568444, 1568445 via cif-deposit CGI script.	1568444.cif