Crystallography Open Database

Information card for entry 1540570

Preview

Coordinates	1540570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.42 H45.33 N8 O15.23 Zr
Calculated formula	C36.432 H45.308 N8 O15.222 Zr
Title of publication	p-SCN-Bn-HOPO: A Superior Bifunctional Chelator for (89)Zr ImmunoPET.
Authors of publication	Deri, Melissa A.; Ponnala, Shashikanth; Kozlowski, Paul; Burton-Pye, Benjamin P; Cicek, Huseyin T.; Hu, Chunhua; Lewis, Jason S.; Francesconi, Lynn C.
Journal of publication	Bioconjugate chemistry
Year of publication	2015
Journal volume	26
Journal issue	12
Pages of publication	2579 - 2591
a	19.6642 ± 0.0008 Å
b	12.5427 ± 0.0005 Å
c	16.2481 ± 0.0007 Å
α	90°
β	91.706 ± 0.001°
γ	90°
Cell volume	4005.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0517
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
173568 (current)	2016-01-06	cif/ Updating files of 1540570 Original log message: Adding full bibliography for 1540570.cif.	1540570.cif
170538	2015-11-26	cif/ Adding structures of 1540570 via cif-deposit CGI script.	1540570.cif